(4R,10S,13R)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-19-[[(2R)-2-(hexadecanoylamino)-3-phenylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

C73H100N12O10S2 — CID 177384566

About (4R,10S,13R)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-19-[[(2R)-2-(hexadecanoylamino)-3-phenylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

(4R,10S,13R)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-19-[[(2R)-2-(hexadecanoylamino)-3-phenylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (PubChem CID 177384566) has the molecular formula C73H100N12O10S2 and a molecular weight of 1369.81 g/mol. Its IUPAC name is (4R,10S,13R)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-19-[[(2R)-2-(hexadecanoylamino)-3-phenylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

Molecular Properties

• Compound Name: (4R,10S,13R)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-19-[[(2R)-2-(hexadecanoylamino)-3-phenylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• PubChem CID: 177384566
• Molecular Formula: C73H100N12O10S2
• Molecular Weight: 1369.81 g/mol
• Exact Mass: 1368.71
• IUPAC Name: (4R,10S,13R)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-19-[[(2R)-2-(hexadecanoylamino)-3-phenylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccccc1)C(=O)NC1CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC(=O)C(C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC1=O
• InChI: InChI=1S/C73H100N12O10S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-33-64(87)78-59(39-48-26-17-16-18-27-48)68(90)83-62-45-96-97-46-63(71(93)80-58(66(75)88)41-50-43-76-55-30-22-20-28-53(50)55)84-73(95)65(47(2)3)85-67(89)57(32-24-25-38-74)79-70(92)61(42-51-44-77-56-31-23-21-29-54(51)56)82-69(91)60(81-72(62)94)40-49-34-36-52(86)37-35-49/h16-18,20-23,26-31,34-37,43-44,47,57-63,65,76-77,86H,4-15,19,24-25,32-33,38-42,45-46,74H2,1-3H3,(H2,75,88)(H,78,87)(H,79,92)(H,80,93)(H,81,94)(H,82,91)(H,83,90)(H,84,95)(H,85,89)/t57-,58-,59+,60?,61+,62?,63-,65?/m0/s1
• InChIKey: XXSWLSYGXCKADJ-XRNIKFEKSA-N
• XLogP: 7.65
• TPSA: 353.72 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 33
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1369.81
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,10S,13R)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-19-[[(2R)-2-(hexadecanoylamino)-3-phenylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The IUPAC name of (4R,10S,13R)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-19-[[(2R)-2-(hexadecanoylamino)-3-phenylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (CID 177384566) is (4R,10S,13R)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-19-[[(2R)-2-(hexadecanoylamino)-3-phenylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

What is the SMILES notation for (4R,10S,13R)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-19-[[(2R)-2-(hexadecanoylamino)-3-phenylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The canonical SMILES for (4R,10S,13R)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-19-[[(2R)-2-(hexadecanoylamino)-3-phenylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccccc1)C(=O)NC1CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC(=O)C(C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC1=O.

What is the InChIKey of (4R,10S,13R)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-19-[[(2R)-2-(hexadecanoylamino)-3-phenylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The InChIKey is XXSWLSYGXCKADJ-XRNIKFEKSA-N. The full InChI is InChI=1S/C73H100N12O10S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-33-64(87)78-59(39-48-26-17-16-18-27-48)68(90)83-62-45-96-97-46-63(71(93)80-58(66(75)88)41-50-43-76-55-30-22-20-28-53(50)55)84-73(95)65(47(2)3)85-67(89)57(32-24-25-38-74)79-70(92)61(42-51-44-77-56-31-23-21-29-54(51)56)82-69(91)60(81-72(62)94)40-49-34-36-52(86)37-35-49/h16-18,20-23,26-31,34-37,43-44,47,57-63,65,76-77,86H,4-15,19,24-25,32-33,38-42,45-46,74H2,1-3H3,(H2,75,88)(H,78,87)(H,79,92)(H,80,93)(H,81,94)(H,82,91)(H,83,90)(H,84,95)(H,85,89)/t57-,58-,59+,60?,61+,62?,63-,65?/m0/s1.

What are the key properties of (4R,10S,13R)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-19-[[(2R)-2-(hexadecanoylamino)-3-phenylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

(4R,10S,13R)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-19-[[(2R)-2-(hexadecanoylamino)-3-phenylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide has a molecular weight of 1369.81 g/mol, XLogP of 7.65, 33 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,10S,13R)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-19-[[(2R)-2-(hexadecanoylamino)-3-phenylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is sourced from PubChem (CID 177384566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).