4-[[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(1S,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid

C75H122N12O28S2 — CID 160621905

About 4-[[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(1S,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid

4-[[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(1S,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid (PubChem CID 160621905) has the molecular formula C75H122N12O28S2 and a molecular weight of 1703.99 g/mol. Its IUPAC name is 4-[[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(1S,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(1S,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid
• PubChem CID: 160621905
• Molecular Formula: C75H122N12O28S2
• Molecular Weight: 1703.99 g/mol
• Exact Mass: 1702.79
• IUPAC Name: 4-[[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(1S,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid
• SMILES: CC[C@H](C)[C@@H]1CC(=O)CNC(=O)[C@H]2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS(=O)c3[nH]c4c(CSCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN(N)/C=C(\N)CNC(=O)C(C)CC(=O)O)c(OC)ccc4c3C2)NC(=O)CNC1=O
• InChI: InChI=1S/C75H122N12O28S2/c1-6-47(2)55-36-52(89)40-80-70(98)50-34-56-54-7-8-63(104-5)57(68(54)85-74(56)117(103)46-59(82-65(94)41-81-71(55)99)72(100)83-58(38-64(77)93)75(102)87-43-53(90)37-60(87)73(101)84-67(61(91)35-50)49(4)62(92)44-88)45-116-32-31-115-30-29-114-28-27-113-26-25-112-24-23-111-22-21-110-20-19-109-18-17-108-16-15-107-14-13-106-12-11-105-10-9-86(78)42-51(76)39-79-69(97)48(3)33-66(95)96/h7-8,42,47-50,53,55,58-60,62,67,85,88,90,92H,6,9-41,43-46,76,78H2,1-5H3,(H2,77,93)(H,79,97)(H,80,98)(H,81,99)(H,82,94)(H,83,100)(H,84,101)(H,95,96)/b51-42-/t47-,48?,49-,50+,53+,55-,58-,59+,60-,62-,67-,117?/m0/s1
• InChIKey: LTYNQFJHYDVEIH-FDCFOUNVSA-N
• XLogP: -3.82
• TPSA: 569.03 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 31
• Rotatable Bonds: 52
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1703.99
LogP ≤ 5	-3.82
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(1S,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid?

The IUPAC name of 4-[[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(1S,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid (CID 160621905) is 4-[[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(1S,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(1S,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(1S,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid is CC[C@H](C)[C@@H]1CC(=O)CNC(=O)[C@H]2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS(=O)c3[nH]c4c(CSCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN(N)/C=C(\N)CNC(=O)C(C)CC(=O)O)c(OC)ccc4c3C2)NC(=O)CNC1=O.

What is the InChIKey of 4-[[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(1S,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid?

The InChIKey is LTYNQFJHYDVEIH-FDCFOUNVSA-N. The full InChI is InChI=1S/C75H122N12O28S2/c1-6-47(2)55-36-52(89)40-80-70(98)50-34-56-54-7-8-63(104-5)57(68(54)85-74(56)117(103)46-59(82-65(94)41-81-71(55)99)72(100)83-58(38-64(77)93)75(102)87-43-53(90)37-60(87)73(101)84-67(61(91)35-50)49(4)62(92)44-88)45-116-32-31-115-30-29-114-28-27-113-26-25-112-24-23-111-22-21-110-20-19-109-18-17-108-16-15-107-14-13-106-12-11-105-10-9-86(78)42-51(76)39-79-69(97)48(3)33-66(95)96/h7-8,42,47-50,53,55,58-60,62,67,85,88,90,92H,6,9-41,43-46,76,78H2,1-5H3,(H2,77,93)(H,79,97)(H,80,98)(H,81,99)(H,82,94)(H,83,100)(H,84,101)(H,95,96)/b51-42-/t47-,48?,49-,50+,53+,55-,58-,59+,60-,62-,67-,117?/m0/s1.

What are the key properties of 4-[[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(1S,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid?

4-[[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(1S,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid has a molecular weight of 1703.99 g/mol, XLogP of -3.82, 52 rotatable bonds, 14 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(1S,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 160621905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).