(3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-2-[[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-1-cyclopropyloxy-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methylcarbamoyl]-5-oxopentanoic acid

C75H88N16O14 — CID 174231780

About (3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-2-[[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-1-cyclopropyloxy-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methylcarbamoyl]-5-oxopentanoic acid

(3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-2-[[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-1-cyclopropyloxy-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methylcarbamoyl]-5-oxopentanoic acid (PubChem CID 174231780) has the molecular formula C75H88N16O14 and a molecular weight of 1437.63 g/mol. Its IUPAC name is (3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-2-[[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-1-cyclopropyloxy-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methylcarbamoyl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-2-[[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-1-cyclopropyloxy-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methylcarbamoyl]-5-oxopentanoic acid
• PubChem CID: 174231780
• Molecular Formula: C75H88N16O14
• Molecular Weight: 1437.63 g/mol
• Exact Mass: 1436.67
• IUPAC Name: (3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-2-[[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-1-cyclopropyloxy-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methylcarbamoyl]-5-oxopentanoic acid
• SMILES: COc1ccc(C#CCNC2(C)CCN(C3CCN(c4nc([C@@](COCNC(=O)CNC(=O)[C@H](Cc5ccccc5)NC(=O)CNC(=O)CN)(OC5CC5)c5ccccc5)c5cc(-c6cn(C)c(=O)c7[nH]ccc67)ccc5n4)CC3)CC2)cc1N1CCC(=O)N(CNC(=O)[C@@H](CC(N)=O)CC(=O)O)C1=O
• InChI: InChI=1S/C75H88N16O14/c1-74(83-28-10-13-48-16-21-60(103-3)59(36-48)90-32-25-65(96)91(73(90)102)45-81-69(99)50(38-61(77)92)39-66(97)98)26-33-88(34-27-74)52-23-30-89(31-24-52)72-85-57-20-17-49(56-43-87(2)71(101)67-54(56)22-29-78-67)37-55(57)68(86-72)75(105-53-18-19-53,51-14-8-5-9-15-51)44-104-46-82-63(94)41-80-70(100)58(35-47-11-6-4-7-12-47)84-64(95)42-79-62(93)40-76/h4-9,11-12,14-17,20-22,29,36-37,43,50,52-53,58,78,83H,18-19,23-28,30-35,38-42,44-46,76H2,1-3H3,(H2,77,92)(H,79,93)(H,80,100)(H,81,99)(H,82,94)(H,84,95)(H,97,98)/t50-,58-,75-/m0/s1
• InChIKey: NUVCRALBFOZASA-RODVDPSUSA-N
• XLogP: 2.58
• TPSA: 402.30 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 31
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1437.63
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-2-[[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-1-cyclopropyloxy-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methylcarbamoyl]-5-oxopentanoic acid?

The IUPAC name of (3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-2-[[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-1-cyclopropyloxy-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methylcarbamoyl]-5-oxopentanoic acid (CID 174231780) is (3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-2-[[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-1-cyclopropyloxy-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methylcarbamoyl]-5-oxopentanoic acid.

What is the SMILES notation for (3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-2-[[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-1-cyclopropyloxy-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methylcarbamoyl]-5-oxopentanoic acid?

The canonical SMILES for (3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-2-[[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-1-cyclopropyloxy-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methylcarbamoyl]-5-oxopentanoic acid is COc1ccc(C#CCNC2(C)CCN(C3CCN(c4nc([C@@](COCNC(=O)CNC(=O)[C@H](Cc5ccccc5)NC(=O)CNC(=O)CN)(OC5CC5)c5ccccc5)c5cc(-c6cn(C)c(=O)c7[nH]ccc67)ccc5n4)CC3)CC2)cc1N1CCC(=O)N(CNC(=O)[C@@H](CC(N)=O)CC(=O)O)C1=O.

What is the InChIKey of (3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-2-[[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-1-cyclopropyloxy-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methylcarbamoyl]-5-oxopentanoic acid?

The InChIKey is NUVCRALBFOZASA-RODVDPSUSA-N. The full InChI is InChI=1S/C75H88N16O14/c1-74(83-28-10-13-48-16-21-60(103-3)59(36-48)90-32-25-65(96)91(73(90)102)45-81-69(99)50(38-61(77)92)39-66(97)98)26-33-88(34-27-74)52-23-30-89(31-24-52)72-85-57-20-17-49(56-43-87(2)71(101)67-54(56)22-29-78-67)37-55(57)68(86-72)75(105-53-18-19-53,51-14-8-5-9-15-51)44-104-46-82-63(94)41-80-70(100)58(35-47-11-6-4-7-12-47)84-64(95)42-79-62(93)40-76/h4-9,11-12,14-17,20-22,29,36-37,43,50,52-53,58,78,83H,18-19,23-28,30-35,38-42,44-46,76H2,1-3H3,(H2,77,92)(H,79,93)(H,80,100)(H,81,99)(H,82,94)(H,84,95)(H,97,98)/t50-,58-,75-/m0/s1.

What are the key properties of (3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-2-[[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-1-cyclopropyloxy-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methylcarbamoyl]-5-oxopentanoic acid?

(3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-2-[[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-1-cyclopropyloxy-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methylcarbamoyl]-5-oxopentanoic acid has a molecular weight of 1437.63 g/mol, XLogP of 2.58, 31 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-2-[[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-1-cyclopropyloxy-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methylcarbamoyl]-5-oxopentanoic acid is sourced from PubChem (CID 174231780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).