(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[(9S,17R,18S)-17,18-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-9-[4-[3-[2-[2-[2-[2-[2-[2-[3-(2-methoxyethoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-3,8,11,16,19,24-hexaoxo-25-oxa-2,7,10,15,20-pentazabicyclo[24.4.0]triaconta-1(26),27,29-trien-29-yl]-2-methylpentanoic acid

C94H145N15O30S — CID 175845157

About (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[(9S,17R,18S)-17,18-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-9-[4-[3-[2-[2-[2-[2-[2-[2-[3-(2-methoxyethoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-3,8,11,16,19,24-hexaoxo-25-oxa-2,7,10,15,20-pentazabicyclo[24.4.0]triaconta-1(26),27,29-trien-29-yl]-2-methylpentanoic acid

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[(9S,17R,18S)-17,18-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-9-[4-[3-[2-[2-[2-[2-[2-[2-[3-(2-methoxyethoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-3,8,11,16,19,24-hexaoxo-25-oxa-2,7,10,15,20-pentazabicyclo[24.4.0]triaconta-1(26),27,29-trien-29-yl]-2-methylpentanoic acid (PubChem CID 175845157) has the molecular formula C94H145N15O30S and a molecular weight of 1997.34 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[(9S,17R,18S)-17,18-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-9-[4-[3-[2-[2-[2-[2-[2-[2-[3-(2-methoxyethoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-3,8,11,16,19,24-hexaoxo-25-oxa-2,7,10,15,20-pentazabicyclo[24.4.0]triaconta-1(26),27,29-trien-29-yl]-2-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[(9S,17R,18S)-17,18-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-9-[4-[3-[2-[2-[2-[2-[2-[2-[3-(2-methoxyethoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-3,8,11,16,19,24-hexaoxo-25-oxa-2,7,10,15,20-pentazabicyclo[24.4.0]triaconta-1(26),27,29-trien-29-yl]-2-methylpentanoic acid
• PubChem CID: 175845157
• Molecular Formula: C94H145N15O30S
• Molecular Weight: 1997.34 g/mol
• Exact Mass: 1996.00
• IUPAC Name: (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[(9S,17R,18S)-17,18-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-9-[4-[3-[2-[2-[2-[2-[2-[2-[3-(2-methoxyethoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-3,8,11,16,19,24-hexaoxo-25-oxa-2,7,10,15,20-pentazabicyclo[24.4.0]triaconta-1(26),27,29-trien-29-yl]-2-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)C(C)(C)N(C)C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc3c(c2)NC(=O)CCCNC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCCOCCOC)NC(=O)CCCNC(=O)[C@H](NC(=O)CCN2C(=O)C=CC2=O)[C@H](NC(=O)CCN2C(=O)C=CC2=O)C(=O)NCCCC(=O)O3)C[C@H](C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C94H145N15O30S/c1-13-62(4)83(105-93(128)94(7,8)106(9)10)91(125)107(11)70(61(2)3)59-72(138-64(6)110)90-102-69(60-140-90)87(122)99-66(56-63(5)92(126)127)57-65-24-25-71-68(58-65)101-75(113)22-16-34-96-86(121)67(20-14-15-33-95-73(111)32-41-132-45-47-134-49-51-136-53-55-137-54-52-135-50-48-133-46-44-131-40-19-39-130-43-42-129-12)100-74(112)21-17-35-97-88(123)84(103-76(114)30-37-108-78(116)26-27-79(108)117)85(89(124)98-36-18-23-82(120)139-71)104-77(115)31-38-109-80(118)28-29-81(109)119/h24-29,58,60-63,66-67,70,72,83-85H,13-23,30-57,59H2,1-12H3,(H,95,111)(H,96,121)(H,97,123)(H,98,124)(H,99,122)(H,100,112)(H,101,113)(H,103,114)(H,104,115)(H,105,128)(H,126,127)/t62-,63-,66+,67-,70+,72+,83-,84+,85-/m0/s1
• InChIKey: AUAGOOMIPCIJCS-BLORXZEZSA-N
• XLogP: 1.42
• TPSA: 575.17 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 32
• Rotatable Bonds: 60
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1997.34
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[(9S,17R,18S)-17,18-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-9-[4-[3-[2-[2-[2-[2-[2-[2-[3-(2-methoxyethoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-3,8,11,16,19,24-hexaoxo-25-oxa-2,7,10,15,20-pentazabicyclo[24.4.0]triaconta-1(26),27,29-trien-29-yl]-2-methylpentanoic acid?

The IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[(9S,17R,18S)-17,18-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-9-[4-[3-[2-[2-[2-[2-[2-[2-[3-(2-methoxyethoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-3,8,11,16,19,24-hexaoxo-25-oxa-2,7,10,15,20-pentazabicyclo[24.4.0]triaconta-1(26),27,29-trien-29-yl]-2-methylpentanoic acid (CID 175845157) is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[(9S,17R,18S)-17,18-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-9-[4-[3-[2-[2-[2-[2-[2-[2-[3-(2-methoxyethoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-3,8,11,16,19,24-hexaoxo-25-oxa-2,7,10,15,20-pentazabicyclo[24.4.0]triaconta-1(26),27,29-trien-29-yl]-2-methylpentanoic acid.

What is the SMILES notation for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[(9S,17R,18S)-17,18-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-9-[4-[3-[2-[2-[2-[2-[2-[2-[3-(2-methoxyethoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-3,8,11,16,19,24-hexaoxo-25-oxa-2,7,10,15,20-pentazabicyclo[24.4.0]triaconta-1(26),27,29-trien-29-yl]-2-methylpentanoic acid?

The canonical SMILES for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[(9S,17R,18S)-17,18-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-9-[4-[3-[2-[2-[2-[2-[2-[2-[3-(2-methoxyethoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-3,8,11,16,19,24-hexaoxo-25-oxa-2,7,10,15,20-pentazabicyclo[24.4.0]triaconta-1(26),27,29-trien-29-yl]-2-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)C(C)(C)N(C)C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc3c(c2)NC(=O)CCCNC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCCOCCOC)NC(=O)CCCNC(=O)[C@H](NC(=O)CCN2C(=O)C=CC2=O)[C@H](NC(=O)CCN2C(=O)C=CC2=O)C(=O)NCCCC(=O)O3)C[C@H](C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[(9S,17R,18S)-17,18-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-9-[4-[3-[2-[2-[2-[2-[2-[2-[3-(2-methoxyethoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-3,8,11,16,19,24-hexaoxo-25-oxa-2,7,10,15,20-pentazabicyclo[24.4.0]triaconta-1(26),27,29-trien-29-yl]-2-methylpentanoic acid?

The InChIKey is AUAGOOMIPCIJCS-BLORXZEZSA-N. The full InChI is InChI=1S/C94H145N15O30S/c1-13-62(4)83(105-93(128)94(7,8)106(9)10)91(125)107(11)70(61(2)3)59-72(138-64(6)110)90-102-69(60-140-90)87(122)99-66(56-63(5)92(126)127)57-65-24-25-71-68(58-65)101-75(113)22-16-34-96-86(121)67(20-14-15-33-95-73(111)32-41-132-45-47-134-49-51-136-53-55-137-54-52-135-50-48-133-46-44-131-40-19-39-130-43-42-129-12)100-74(112)21-17-35-97-88(123)84(103-76(114)30-37-108-78(116)26-27-79(108)117)85(89(124)98-36-18-23-82(120)139-71)104-77(115)31-38-109-80(118)28-29-81(109)119/h24-29,58,60-63,66-67,70,72,83-85H,13-23,30-57,59H2,1-12H3,(H,95,111)(H,96,121)(H,97,123)(H,98,124)(H,99,122)(H,100,112)(H,101,113)(H,103,114)(H,104,115)(H,105,128)(H,126,127)/t62-,63-,66+,67-,70+,72+,83-,84+,85-/m0/s1.

What are the key properties of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[(9S,17R,18S)-17,18-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-9-[4-[3-[2-[2-[2-[2-[2-[2-[3-(2-methoxyethoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-3,8,11,16,19,24-hexaoxo-25-oxa-2,7,10,15,20-pentazabicyclo[24.4.0]triaconta-1(26),27,29-trien-29-yl]-2-methylpentanoic acid?

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[(9S,17R,18S)-17,18-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-9-[4-[3-[2-[2-[2-[2-[2-[2-[3-(2-methoxyethoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-3,8,11,16,19,24-hexaoxo-25-oxa-2,7,10,15,20-pentazabicyclo[24.4.0]triaconta-1(26),27,29-trien-29-yl]-2-methylpentanoic acid has a molecular weight of 1997.34 g/mol, XLogP of 1.42, 60 rotatable bonds, 11 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[(9S,17R,18S)-17,18-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-9-[4-[3-[2-[2-[2-[2-[2-[2-[3-(2-methoxyethoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-3,8,11,16,19,24-hexaoxo-25-oxa-2,7,10,15,20-pentazabicyclo[24.4.0]triaconta-1(26),27,29-trien-29-yl]-2-methylpentanoic acid is sourced from PubChem (CID 175845157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).