(2S)-2-acetamido-N-[[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]methyl]butanediamide

C75H89N17O13 — CID 170962101

IUPAC(2S)-2-acetamido-N-[[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]methyl]butanediamide
SMILESCOc1ccc(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)NC(C)=O)C1=O
InChIInChI=1S/C75H89N17O13/c1-47(93)84-59(39-62(77)94)70(100)81-45-92-66(98)26-33-91(73(92)102)60-37-49(17-22-61(60)103-4)14-11-29-83-74(2)27-34-89(35-28-74)52-24-31-90(32-25-52)72-86-57-21-18-50(56-43-88(3)71(101)67-54(56)23-30-78-67)38-55(57)68(87-72)75(105-53-19-20-53,51-15-9-6-10-16-51)44-104-46-82-64(96)41-80-69(99)58(36-48-12-7-5-8-13-48)85-65(97)42-79-63(95)40-76/h5-10,12-13,15-18,21-23,30,37-38,43,52-53,58-59,78,83H,19-20,24-29,31-36,39-42,44-46,76H2,1-4H3,(H2,77,94)(H,79,95)(H,80,99)(H,81,100)(H,82,96)(H,84,93)(H,85,97)/t58-,59-,75-/m0/s1
InChIKeyWTLMAMZGQDOALW-AMXVNAGMSA-N
MW1436.64 g/mol
LogP1.99
Rot. Bonds30

About (2S)-2-acetamido-N-[[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]methyl]butanediamide

(2S)-2-acetamido-N-[[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]methyl]butanediamide (PubChem CID 170962101) has the molecular formula C75H89N17O13 and a molecular weight of 1436.64 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[[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]methyl]butanediamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[[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]methyl]butanediamide
PubChem CID170962101
Molecular FormulaC75H89N17O13
Molecular Weight1436.64 g/mol
Exact Mass1435.68
IUPAC Name(2S)-2-acetamido-N-[[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]methyl]butanediamide
SMILESCOc1ccc(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)NC(C)=O)C1=O
InChIInChI=1S/C75H89N17O13/c1-47(93)84-59(39-62(77)94)70(100)81-45-92-66(98)26-33-91(73(92)102)60-37-49(17-22-61(60)103-4)14-11-29-83-74(2)27-34-89(35-28-74)52-24-31-90(32-25-52)72-86-57-21-18-50(56-43-88(3)71(101)67-54(56)23-30-78-67)38-55(57)68(87-72)75(105-53-19-20-53,51-15-9-6-10-16-51)44-104-46-82-64(96)41-80-69(99)58(36-48-12-7-5-8-13-48)85-65(97)42-79-63(95)40-76/h5-10,12-13,15-18,21-23,30,37-38,43,52-53,58-59,78,83H,19-20,24-29,31-36,39-42,44-46,76H2,1-4H3,(H2,77,94)(H,79,95)(H,80,99)(H,81,100)(H,82,96)(H,84,93)(H,85,97)/t58-,59-,75-/m0/s1
InChIKeyWTLMAMZGQDOALW-AMXVNAGMSA-N
XLogP1.99
TPSA394.10 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds30
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001436.64
LogP ≤ 51.99
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

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'}

Analyze (2S)-2-acetamido-N-[[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]methyl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[[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]methyl]butanediamide?
The IUPAC name of (2S)-2-acetamido-N-[[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]methyl]butanediamide (CID 170962101) is (2S)-2-acetamido-N-[[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]methyl]butanediamide.
What is the SMILES notation for (2S)-2-acetamido-N-[[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]methyl]butanediamide?
The canonical SMILES for (2S)-2-acetamido-N-[[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]methyl]butanediamide 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)NC(C)=O)C1=O.
What is the InChIKey of (2S)-2-acetamido-N-[[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]methyl]butanediamide?
The InChIKey is WTLMAMZGQDOALW-AMXVNAGMSA-N. The full InChI is InChI=1S/C75H89N17O13/c1-47(93)84-59(39-62(77)94)70(100)81-45-92-66(98)26-33-91(73(92)102)60-37-49(17-22-61(60)103-4)14-11-29-83-74(2)27-34-89(35-28-74)52-24-31-90(32-25-52)72-86-57-21-18-50(56-43-88(3)71(101)67-54(56)23-30-78-67)38-55(57)68(87-72)75(105-53-19-20-53,51-15-9-6-10-16-51)44-104-46-82-64(96)41-80-69(99)58(36-48-12-7-5-8-13-48)85-65(97)42-79-63(95)40-76/h5-10,12-13,15-18,21-23,30,37-38,43,52-53,58-59,78,83H,19-20,24-29,31-36,39-42,44-46,76H2,1-4H3,(H2,77,94)(H,79,95)(H,80,99)(H,81,100)(H,82,96)(H,84,93)(H,85,97)/t58-,59-,75-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[[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]methyl]butanediamide?
(2S)-2-acetamido-N-[[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]methyl]butanediamide has a molecular weight of 1436.64 g/mol, XLogP of 1.99, 30 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[[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]methyl]butanediamide is sourced from PubChem (CID 170962101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).