(4R)-5-[[(3R,8R,11S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[4-[[[4-carboxy-4-[7-[2-[ethyl-(2-methoxy-2-oxoethyl)amino]ethyl]-1,4,7-triazecan-1-yl]butanoyl]amino]methyl]phenyl]methylamino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-[[(2S)-2-[[4-carboxy-4-[7-[2-[ethyl-(2-methoxy-2-oxoethyl)amino]ethyl]-1,4,7-triazecan-1-yl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid

C108H161ClN22O27S2 — CID 163966790

About (4R)-5-[[(3R,8R,11S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[4-[[[4-carboxy-4-[7-[2-[ethyl-(2-methoxy-2-oxoethyl)amino]ethyl]-1,4,7-triazecan-1-yl]butanoyl]amino]methyl]phenyl]methylamino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-[[(2S)-2-[[4-carboxy-4-[7-[2-[ethyl-(2-methoxy-2-oxoethyl)amino]ethyl]-1,4,7-triazecan-1-yl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid

(4R)-5-[[(3R,8R,11S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[4-[[[4-carboxy-4-[7-[2-[ethyl-(2-methoxy-2-oxoethyl)amino]ethyl]-1,4,7-triazecan-1-yl]butanoyl]amino]methyl]phenyl]methylamino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-[[(2S)-2-[[4-carboxy-4-[7-[2-[ethyl-(2-methoxy-2-oxoethyl)amino]ethyl]-1,4,7-triazecan-1-yl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 163966790) has the molecular formula C108H161ClN22O27S2 and a molecular weight of 2299.19 g/mol. Its IUPAC name is (4R)-5-[[(3R,8R,11S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[4-[[[4-carboxy-4-[7-[2-[ethyl-(2-methoxy-2-oxoethyl)amino]ethyl]-1,4,7-triazecan-1-yl]butanoyl]amino]methyl]phenyl]methylamino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-[[(2S)-2-[[4-carboxy-4-[7-[2-[ethyl-(2-methoxy-2-oxoethyl)amino]ethyl]-1,4,7-triazecan-1-yl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-5-[[(3R,8R,11S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[4-[[[4-carboxy-4-[7-[2-[ethyl-(2-methoxy-2-oxoethyl)amino]ethyl]-1,4,7-triazecan-1-yl]butanoyl]amino]methyl]phenyl]methylamino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-[[(2S)-2-[[4-carboxy-4-[7-[2-[ethyl-(2-methoxy-2-oxoethyl)amino]ethyl]-1,4,7-triazecan-1-yl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 163966790
• Molecular Formula: C108H161ClN22O27S2
• Molecular Weight: 2299.19 g/mol
• Exact Mass: 2297.10
• IUPAC Name: (4R)-5-[[(3R,8R,11S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[4-[[[4-carboxy-4-[7-[2-[ethyl-(2-methoxy-2-oxoethyl)amino]ethyl]-1,4,7-triazecan-1-yl]butanoyl]amino]methyl]phenyl]methylamino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-[[(2S)-2-[[4-carboxy-4-[7-[2-[ethyl-(2-methoxy-2-oxoethyl)amino]ethyl]-1,4,7-triazecan-1-yl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
• SMILES: CCC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCC(C(=O)O)N2CCCN(CCN(CC)CC(=O)OC)CCNCC2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)c(Cl)c2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(CNC(=O)CCC(C(=O)O)N2CCCN(CCN(CC)CC(=O)OC)CCNCC2)cc1
• InChI: InChI=1S/C108H161ClN22O27S2/c1-9-68(6)96(105(151)119-77(29-34-89(110)135)97(143)114-61-72-18-16-71(17-19-72)60-113-90(136)35-31-86(107(153)154)129-44-13-42-127(47-38-111-40-49-129)53-51-125(10-2)63-94(141)157-7)124-102(148)82(58-70-22-27-75(133)28-23-70)120-103(149)83-65-159-160-66-84(106(152)131-46-12-15-85(131)104(150)121-80(59-73-24-33-88(134)76(109)56-73)98(144)115-62-92(138)117-79(55-67(4)5)100(146)122-83)123-99(145)78(30-37-93(139)140)118-101(147)81(57-69-20-25-74(132)26-21-69)116-91(137)36-32-87(108(155)156)130-45-14-43-128(48-39-112-41-50-130)54-52-126(11-3)64-95(142)158-8/h16-28,33,56,67-68,77-87,96,111-112,132-134H,9-15,29-32,34-55,57-66H2,1-8H3,(H2,110,135)(H,113,136)(H,114,143)(H,115,144)(H,116,137)(H,117,138)(H,118,147)(H,119,151)(H,120,149)(H,121,150)(H,122,146)(H,123,145)(H,124,148)(H,139,140)(H,153,154)(H,155,156)/t68?,77-,78+,79-,80-,81-,82-,83-,84-,85-,86?,87?,96-/m0/s1
• InChIKey: SMMJDVPIJPXTPB-WWBJIWBMSA-N
• XLogP: -0.84
• TPSA: 681.29 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 34
• Rotatable Bonds: 54
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2299.19
LogP ≤ 5	-0.84
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[[(3R,8R,11S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[4-[[[4-carboxy-4-[7-[2-[ethyl-(2-methoxy-2-oxoethyl)amino]ethyl]-1,4,7-triazecan-1-yl]butanoyl]amino]methyl]phenyl]methylamino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-[[(2S)-2-[[4-carboxy-4-[7-[2-[ethyl-(2-methoxy-2-oxoethyl)amino]ethyl]-1,4,7-triazecan-1-yl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4R)-5-[[(3R,8R,11S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[4-[[[4-carboxy-4-[7-[2-[ethyl-(2-methoxy-2-oxoethyl)amino]ethyl]-1,4,7-triazecan-1-yl]butanoyl]amino]methyl]phenyl]methylamino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-[[(2S)-2-[[4-carboxy-4-[7-[2-[ethyl-(2-methoxy-2-oxoethyl)amino]ethyl]-1,4,7-triazecan-1-yl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid (CID 163966790) is (4R)-5-[[(3R,8R,11S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[4-[[[4-carboxy-4-[7-[2-[ethyl-(2-methoxy-2-oxoethyl)amino]ethyl]-1,4,7-triazecan-1-yl]butanoyl]amino]methyl]phenyl]methylamino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-[[(2S)-2-[[4-carboxy-4-[7-[2-[ethyl-(2-methoxy-2-oxoethyl)amino]ethyl]-1,4,7-triazecan-1-yl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4R)-5-[[(3R,8R,11S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[4-[[[4-carboxy-4-[7-[2-[ethyl-(2-methoxy-2-oxoethyl)amino]ethyl]-1,4,7-triazecan-1-yl]butanoyl]amino]methyl]phenyl]methylamino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-[[(2S)-2-[[4-carboxy-4-[7-[2-[ethyl-(2-methoxy-2-oxoethyl)amino]ethyl]-1,4,7-triazecan-1-yl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4R)-5-[[(3R,8R,11S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[4-[[[4-carboxy-4-[7-[2-[ethyl-(2-methoxy-2-oxoethyl)amino]ethyl]-1,4,7-triazecan-1-yl]butanoyl]amino]methyl]phenyl]methylamino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-[[(2S)-2-[[4-carboxy-4-[7-[2-[ethyl-(2-methoxy-2-oxoethyl)amino]ethyl]-1,4,7-triazecan-1-yl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid is CCC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCC(C(=O)O)N2CCCN(CCN(CC)CC(=O)OC)CCNCC2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)c(Cl)c2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(CNC(=O)CCC(C(=O)O)N2CCCN(CCN(CC)CC(=O)OC)CCNCC2)cc1.

What is the InChIKey of (4R)-5-[[(3R,8R,11S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[4-[[[4-carboxy-4-[7-[2-[ethyl-(2-methoxy-2-oxoethyl)amino]ethyl]-1,4,7-triazecan-1-yl]butanoyl]amino]methyl]phenyl]methylamino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-[[(2S)-2-[[4-carboxy-4-[7-[2-[ethyl-(2-methoxy-2-oxoethyl)amino]ethyl]-1,4,7-triazecan-1-yl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is SMMJDVPIJPXTPB-WWBJIWBMSA-N. The full InChI is InChI=1S/C108H161ClN22O27S2/c1-9-68(6)96(105(151)119-77(29-34-89(110)135)97(143)114-61-72-18-16-71(17-19-72)60-113-90(136)35-31-86(107(153)154)129-44-13-42-127(47-38-111-40-49-129)53-51-125(10-2)63-94(141)157-7)124-102(148)82(58-70-22-27-75(133)28-23-70)120-103(149)83-65-159-160-66-84(106(152)131-46-12-15-85(131)104(150)121-80(59-73-24-33-88(134)76(109)56-73)98(144)115-62-92(138)117-79(55-67(4)5)100(146)122-83)123-99(145)78(30-37-93(139)140)118-101(147)81(57-69-20-25-74(132)26-21-69)116-91(137)36-32-87(108(155)156)130-45-14-43-128(48-39-112-41-50-130)54-52-126(11-3)64-95(142)158-8/h16-28,33,56,67-68,77-87,96,111-112,132-134H,9-15,29-32,34-55,57-66H2,1-8H3,(H2,110,135)(H,113,136)(H,114,143)(H,115,144)(H,116,137)(H,117,138)(H,118,147)(H,119,151)(H,120,149)(H,121,150)(H,122,146)(H,123,145)(H,124,148)(H,139,140)(H,153,154)(H,155,156)/t68?,77-,78+,79-,80-,81-,82-,83-,84-,85-,86?,87?,96-/m0/s1.

What are the key properties of (4R)-5-[[(3R,8R,11S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[4-[[[4-carboxy-4-[7-[2-[ethyl-(2-methoxy-2-oxoethyl)amino]ethyl]-1,4,7-triazecan-1-yl]butanoyl]amino]methyl]phenyl]methylamino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-[[(2S)-2-[[4-carboxy-4-[7-[2-[ethyl-(2-methoxy-2-oxoethyl)amino]ethyl]-1,4,7-triazecan-1-yl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?

(4R)-5-[[(3R,8R,11S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[4-[[[4-carboxy-4-[7-[2-[ethyl-(2-methoxy-2-oxoethyl)amino]ethyl]-1,4,7-triazecan-1-yl]butanoyl]amino]methyl]phenyl]methylamino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-[[(2S)-2-[[4-carboxy-4-[7-[2-[ethyl-(2-methoxy-2-oxoethyl)amino]ethyl]-1,4,7-triazecan-1-yl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 2299.19 g/mol, XLogP of -0.84, 54 rotatable bonds, 21 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-[[(3R,8R,11S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[4-[[[4-carboxy-4-[7-[2-[ethyl-(2-methoxy-2-oxoethyl)amino]ethyl]-1,4,7-triazecan-1-yl]butanoyl]amino]methyl]phenyl]methylamino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-[[(2S)-2-[[4-carboxy-4-[7-[2-[ethyl-(2-methoxy-2-oxoethyl)amino]ethyl]-1,4,7-triazecan-1-yl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 163966790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).