(9R,12S,15S,18S,21S,24S,27S,30S)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-15-(3-amino-3-oxopropyl)-N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-hydroxy-1-oxopropan-2-yl]-24-[(4-hydroxyphenyl)methyl]-27-(1H-imidazol-5-ylmethyl)-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide

C91H126N22O17S2 — CID 57402267

IUPAC(9R,12S,15S,18S,21S,24S,27S,30S)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-15-(3-amino-3-oxopropyl)-N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-hydroxy-1-oxopropan-2-yl]-24-[(4-hydroxyphenyl)methyl]-27-(1H-imidazol-5-ylmethyl)-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CSCc2ccc(cn2)-c2ccc(nc2)CSC[C@@H](C(=O)N[C@@H](CO)C(=O)NCCCNCCCCNCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)[C@@H](C)O
InChIInChI=1S/C91H126N22O17S2/c1-52(2)37-69(103-56(7)116)87(126)113-79(55(6)115)91(130)108-71(38-57-17-9-8-10-18-57)85(124)110-75-49-131-47-62-25-23-59(42-98-62)60-24-26-63(99-43-60)48-132-50-76(89(128)109-74(46-114)81(120)97-36-16-35-95-33-14-13-32-94-34-15-31-92)111-90(129)78(53(3)4)112-82(121)68(29-30-77(93)118)104-80(119)54(5)102-83(122)72(40-61-44-100-67-20-12-11-19-66(61)67)106-84(123)70(39-58-21-27-65(117)28-22-58)105-86(125)73(107-88(75)127)41-64-45-96-51-101-64/h8-12,17-28,42-45,51-55,68-76,78-79,94-95,100,114-115,117H,13-16,29-41,46-50,92H2,1-7H3,(H2,93,118)(H,96,101)(H,97,120)(H,102,122)(H,103,116)(H,104,119)(H,105,125)(H,106,123)(H,107,127)(H,108,130)(H,109,128)(H,110,124)(H,111,129)(H,112,121)(H,113,126)/t54-,55+,68-,69-,70-,71-,72-,73-,74-,75+,76-,78-,79-/m0/s1
InChIKeyPHQQZSDFLOSHSD-HNIVXNENSA-N
MW1864.28 g/mol
LogP-0.48
Rot. Bonds38

About (9R,12S,15S,18S,21S,24S,27S,30S)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-15-(3-amino-3-oxopropyl)-N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-hydroxy-1-oxopropan-2-yl]-24-[(4-hydroxyphenyl)methyl]-27-(1H-imidazol-5-ylmethyl)-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide

(9R,12S,15S,18S,21S,24S,27S,30S)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-15-(3-amino-3-oxopropyl)-N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-hydroxy-1-oxopropan-2-yl]-24-[(4-hydroxyphenyl)methyl]-27-(1H-imidazol-5-ylmethyl)-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide (PubChem CID 57402267) has the molecular formula C91H126N22O17S2 and a molecular weight of 1864.28 g/mol. Its IUPAC name is (9R,12S,15S,18S,21S,24S,27S,30S)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-15-(3-amino-3-oxopropyl)-N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-hydroxy-1-oxopropan-2-yl]-24-[(4-hydroxyphenyl)methyl]-27-(1H-imidazol-5-ylmethyl)-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide.

Molecular Properties

Compound Name(9R,12S,15S,18S,21S,24S,27S,30S)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-15-(3-amino-3-oxopropyl)-N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-hydroxy-1-oxopropan-2-yl]-24-[(4-hydroxyphenyl)methyl]-27-(1H-imidazol-5-ylmethyl)-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide
PubChem CID57402267
Molecular FormulaC91H126N22O17S2
Molecular Weight1864.28 g/mol
Exact Mass1862.91
IUPAC Name(9R,12S,15S,18S,21S,24S,27S,30S)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-15-(3-amino-3-oxopropyl)-N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-hydroxy-1-oxopropan-2-yl]-24-[(4-hydroxyphenyl)methyl]-27-(1H-imidazol-5-ylmethyl)-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CSCc2ccc(cn2)-c2ccc(nc2)CSC[C@@H](C(=O)N[C@@H](CO)C(=O)NCCCNCCCCNCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)[C@@H](C)O
InChIInChI=1S/C91H126N22O17S2/c1-52(2)37-69(103-56(7)116)87(126)113-79(55(6)115)91(130)108-71(38-57-17-9-8-10-18-57)85(124)110-75-49-131-47-62-25-23-59(42-98-62)60-24-26-63(99-43-60)48-132-50-76(89(128)109-74(46-114)81(120)97-36-16-35-95-33-14-13-32-94-34-15-31-92)111-90(129)78(53(3)4)112-82(121)68(29-30-77(93)118)104-80(119)54(5)102-83(122)72(40-61-44-100-67-20-12-11-19-66(61)67)106-84(123)70(39-58-21-27-65(117)28-22-58)105-86(125)73(107-88(75)127)41-64-45-96-51-101-64/h8-12,17-28,42-45,51-55,68-76,78-79,94-95,100,114-115,117H,13-16,29-41,46-50,92H2,1-7H3,(H2,93,118)(H,96,101)(H,97,120)(H,102,122)(H,103,116)(H,104,119)(H,105,125)(H,106,123)(H,107,127)(H,108,130)(H,109,128)(H,110,124)(H,111,129)(H,112,121)(H,113,126)/t54-,55+,68-,69-,70-,71-,72-,73-,74-,75+,76-,78-,79-/m0/s1
InChIKeyPHQQZSDFLOSHSD-HNIVXNENSA-N
XLogP-0.48
TPSA602.41 Ų
H-Bond Donors22
H-Bond Acceptors25
Rotatable Bonds38
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001864.28
LogP ≤ 5-0.48
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (9R,12S,15S,18S,21S,24S,27S,30S)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-15-(3-amino-3-oxopropyl)-N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-hydroxy-1-oxopropan-2-yl]-24-[(4-hydroxyphenyl)methyl]-27-(1H-imidazol-5-ylmethyl)-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,12S,15S,18S,21S,24S,27S,30S)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-15-(3-amino-3-oxopropyl)-N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-hydroxy-1-oxopropan-2-yl]-24-[(4-hydroxyphenyl)methyl]-27-(1H-imidazol-5-ylmethyl)-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide?
The IUPAC name of (9R,12S,15S,18S,21S,24S,27S,30S)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-15-(3-amino-3-oxopropyl)-N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-hydroxy-1-oxopropan-2-yl]-24-[(4-hydroxyphenyl)methyl]-27-(1H-imidazol-5-ylmethyl)-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide (CID 57402267) is (9R,12S,15S,18S,21S,24S,27S,30S)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-15-(3-amino-3-oxopropyl)-N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-hydroxy-1-oxopropan-2-yl]-24-[(4-hydroxyphenyl)methyl]-27-(1H-imidazol-5-ylmethyl)-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide.
What is the SMILES notation for (9R,12S,15S,18S,21S,24S,27S,30S)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-15-(3-amino-3-oxopropyl)-N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-hydroxy-1-oxopropan-2-yl]-24-[(4-hydroxyphenyl)methyl]-27-(1H-imidazol-5-ylmethyl)-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide?
The canonical SMILES for (9R,12S,15S,18S,21S,24S,27S,30S)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-15-(3-amino-3-oxopropyl)-N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-hydroxy-1-oxopropan-2-yl]-24-[(4-hydroxyphenyl)methyl]-27-(1H-imidazol-5-ylmethyl)-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide is CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CSCc2ccc(cn2)-c2ccc(nc2)CSC[C@@H](C(=O)N[C@@H](CO)C(=O)NCCCNCCCCNCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)[C@@H](C)O.
What is the InChIKey of (9R,12S,15S,18S,21S,24S,27S,30S)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-15-(3-amino-3-oxopropyl)-N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-hydroxy-1-oxopropan-2-yl]-24-[(4-hydroxyphenyl)methyl]-27-(1H-imidazol-5-ylmethyl)-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide?
The InChIKey is PHQQZSDFLOSHSD-HNIVXNENSA-N. The full InChI is InChI=1S/C91H126N22O17S2/c1-52(2)37-69(103-56(7)116)87(126)113-79(55(6)115)91(130)108-71(38-57-17-9-8-10-18-57)85(124)110-75-49-131-47-62-25-23-59(42-98-62)60-24-26-63(99-43-60)48-132-50-76(89(128)109-74(46-114)81(120)97-36-16-35-95-33-14-13-32-94-34-15-31-92)111-90(129)78(53(3)4)112-82(121)68(29-30-77(93)118)104-80(119)54(5)102-83(122)72(40-61-44-100-67-20-12-11-19-66(61)67)106-84(123)70(39-58-21-27-65(117)28-22-58)105-86(125)73(107-88(75)127)41-64-45-96-51-101-64/h8-12,17-28,42-45,51-55,68-76,78-79,94-95,100,114-115,117H,13-16,29-41,46-50,92H2,1-7H3,(H2,93,118)(H,96,101)(H,97,120)(H,102,122)(H,103,116)(H,104,119)(H,105,125)(H,106,123)(H,107,127)(H,108,130)(H,109,128)(H,110,124)(H,111,129)(H,112,121)(H,113,126)/t54-,55+,68-,69-,70-,71-,72-,73-,74-,75+,76-,78-,79-/m0/s1.
What are the key properties of (9R,12S,15S,18S,21S,24S,27S,30S)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-15-(3-amino-3-oxopropyl)-N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-hydroxy-1-oxopropan-2-yl]-24-[(4-hydroxyphenyl)methyl]-27-(1H-imidazol-5-ylmethyl)-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide?
(9R,12S,15S,18S,21S,24S,27S,30S)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-15-(3-amino-3-oxopropyl)-N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-hydroxy-1-oxopropan-2-yl]-24-[(4-hydroxyphenyl)methyl]-27-(1H-imidazol-5-ylmethyl)-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide has a molecular weight of 1864.28 g/mol, XLogP of -0.48, 38 rotatable bonds, 22 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,12S,15S,18S,21S,24S,27S,30S)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-15-(3-amino-3-oxopropyl)-N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-hydroxy-1-oxopropan-2-yl]-24-[(4-hydroxyphenyl)methyl]-27-(1H-imidazol-5-ylmethyl)-21-(1H-indol-3-ylmethyl)-18-methyl-11,14,17,20,23,26,29-heptaoxo-12-propan-2-yl-7,32-dithia-4,10,13,16,19,22,25,28,35-nonazatricyclo[32.2.2.22,5]tetraconta-1(36),2,4,34,37,39-hexaene-9-carboxamide is sourced from PubChem (CID 57402267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).