(3S)-4-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-hydroxy-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]methylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid

C72H75N11O11 — CID 170961848

About (3S)-4-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-hydroxy-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]methylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid

(3S)-4-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-hydroxy-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]methylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid (PubChem CID 170961848) has the molecular formula C72H75N11O11 and a molecular weight of 1270.46 g/mol. Its IUPAC name is (3S)-4-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-hydroxy-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]methylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-hydroxy-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]methylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
• PubChem CID: 170961848
• Molecular Formula: C72H75N11O11
• Molecular Weight: 1270.46 g/mol
• Exact Mass: 1269.56
• IUPAC Name: (3S)-4-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-hydroxy-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]methylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
• SMILES: COc1ccc(C#CCNC2(C)CCN(C3CCN(c4nc([C@@](CO)(OC5CC5)c5ccccc5)c5cc(-c6cn(C)c(=O)c7[nH]ccc67)ccc5n4)CC3)CC2)cc1N1CCC(=O)N(CNC(=O)[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)C1=O
• InChI: InChI=1S/C72H75N11O11/c1-71(75-31-11-12-45-19-24-61(92-3)60(38-45)82-35-28-62(85)83(70(82)91)44-74-66(88)59(40-63(86)87)77-69(90)93-42-57-52-17-9-7-15-50(52)51-16-8-10-18-53(51)57)29-36-80(37-30-71)48-26-33-81(34-27-48)68-76-58-23-20-46(56-41-79(2)67(89)64-54(56)25-32-73-64)39-55(58)65(78-68)72(43-84,94-49-21-22-49)47-13-5-4-6-14-47/h4-10,13-20,23-25,32,38-39,41,48-49,57,59,73,75,84H,21-22,26-31,33-37,40,42-44H2,1-3H3,(H,74,88)(H,77,90)(H,86,87)/t59-,72-/m0/s1
• InChIKey: YIMIKLOPFUYGAM-RQIKAMGSSA-N
• XLogP: 7.98
• TPSA: 266.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1270.46
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-hydroxy-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]methylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-hydroxy-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]methylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid (CID 170961848) is (3S)-4-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-hydroxy-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]methylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-hydroxy-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]methylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-hydroxy-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]methylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid is COc1ccc(C#CCNC2(C)CCN(C3CCN(c4nc([C@@](CO)(OC5CC5)c5ccccc5)c5cc(-c6cn(C)c(=O)c7[nH]ccc67)ccc5n4)CC3)CC2)cc1N1CCC(=O)N(CNC(=O)[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)C1=O.

What is the InChIKey of (3S)-4-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-hydroxy-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]methylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?

The InChIKey is YIMIKLOPFUYGAM-RQIKAMGSSA-N. The full InChI is InChI=1S/C72H75N11O11/c1-71(75-31-11-12-45-19-24-61(92-3)60(38-45)82-35-28-62(85)83(70(82)91)44-74-66(88)59(40-63(86)87)77-69(90)93-42-57-52-17-9-7-15-50(52)51-16-8-10-18-53(51)57)29-36-80(37-30-71)48-26-33-81(34-27-48)68-76-58-23-20-46(56-41-79(2)67(89)64-54(56)25-32-73-64)39-55(58)65(78-68)72(43-84,94-49-21-22-49)47-13-5-4-6-14-47/h4-10,13-20,23-25,32,38-39,41,48-49,57,59,73,75,84H,21-22,26-31,33-37,40,42-44H2,1-3H3,(H,74,88)(H,77,90)(H,86,87)/t59-,72-/m0/s1.

What are the key properties of (3S)-4-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-hydroxy-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]methylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?

(3S)-4-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-hydroxy-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]methylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid has a molecular weight of 1270.46 g/mol, XLogP of 7.98, 20 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-hydroxy-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]methylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid is sourced from PubChem (CID 170961848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).