(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[[(2S)-2-cyclopropyloxy-2-[2-[4-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxyphenyl]prop-2-ynylamino]-4-methylpiperidin-1-yl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide

C68H78N14O10 — CID 170962103

About (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[[(2S)-2-cyclopropyloxy-2-[2-[4-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxyphenyl]prop-2-ynylamino]-4-methylpiperidin-1-yl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide

(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[[(2S)-2-cyclopropyloxy-2-[2-[4-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxyphenyl]prop-2-ynylamino]-4-methylpiperidin-1-yl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide (PubChem CID 170962103) has the molecular formula C68H78N14O10 and a molecular weight of 1251.46 g/mol. Its IUPAC name is (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[[(2S)-2-cyclopropyloxy-2-[2-[4-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxyphenyl]prop-2-ynylamino]-4-methylpiperidin-1-yl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[[(2S)-2-cyclopropyloxy-2-[2-[4-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxyphenyl]prop-2-ynylamino]-4-methylpiperidin-1-yl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide
• PubChem CID: 170962103
• Molecular Formula: C68H78N14O10
• Molecular Weight: 1251.46 g/mol
• Exact Mass: 1250.60
• IUPAC Name: (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[[(2S)-2-cyclopropyloxy-2-[2-[4-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxyphenyl]prop-2-ynylamino]-4-methylpiperidin-1-yl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide
• 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)NC1=O
• InChI: InChI=1S/C68H78N14O10/c1-67(74-28-10-13-45-16-21-56(90-3)55(36-45)82-32-25-57(83)77-66(82)89)26-33-80(34-27-67)48-23-30-81(31-24-48)65-76-53-20-17-46(52-41-79(2)64(88)61-50(52)22-29-70-61)37-51(53)62(78-65)68(92-49-18-19-49,47-14-8-5-9-15-47)42-91-43-73-59(85)39-72-63(87)54(35-44-11-6-4-7-12-44)75-60(86)40-71-58(84)38-69/h4-9,11-12,14-17,20-22,29,36-37,41,48-49,54,70,74H,18-19,23-28,30-35,38-40,42-43,69H2,1-3H3,(H,71,84)(H,72,87)(H,73,85)(H,75,86)(H,77,83,89)/t54-,68-/m0/s1
• InChIKey: AQJHPDFOCIZUMU-WZVAPLORSA-N
• XLogP: 3.83
• TPSA: 301.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1251.46
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

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 (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[[(2S)-2-cyclopropyloxy-2-[2-[4-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxyphenyl]prop-2-ynylamino]-4-methylpiperidin-1-yl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[[(2S)-2-cyclopropyloxy-2-[2-[4-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxyphenyl]prop-2-ynylamino]-4-methylpiperidin-1-yl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide (CID 170962103) is (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[[(2S)-2-cyclopropyloxy-2-[2-[4-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxyphenyl]prop-2-ynylamino]-4-methylpiperidin-1-yl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[[(2S)-2-cyclopropyloxy-2-[2-[4-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxyphenyl]prop-2-ynylamino]-4-methylpiperidin-1-yl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[[(2S)-2-cyclopropyloxy-2-[2-[4-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxyphenyl]prop-2-ynylamino]-4-methylpiperidin-1-yl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide 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)NC1=O.

What is the InChIKey of (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[[(2S)-2-cyclopropyloxy-2-[2-[4-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxyphenyl]prop-2-ynylamino]-4-methylpiperidin-1-yl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide?

The InChIKey is AQJHPDFOCIZUMU-WZVAPLORSA-N. The full InChI is InChI=1S/C68H78N14O10/c1-67(74-28-10-13-45-16-21-56(90-3)55(36-45)82-32-25-57(83)77-66(82)89)26-33-80(34-27-67)48-23-30-81(31-24-48)65-76-53-20-17-46(52-41-79(2)64(88)61-50(52)22-29-70-61)37-51(53)62(78-65)68(92-49-18-19-49,47-14-8-5-9-15-47)42-91-43-73-59(85)39-72-63(87)54(35-44-11-6-4-7-12-44)75-60(86)40-71-58(84)38-69/h4-9,11-12,14-17,20-22,29,36-37,41,48-49,54,70,74H,18-19,23-28,30-35,38-40,42-43,69H2,1-3H3,(H,71,84)(H,72,87)(H,73,85)(H,75,86)(H,77,83,89)/t54-,68-/m0/s1.

What are the key properties of (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[[(2S)-2-cyclopropyloxy-2-[2-[4-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxyphenyl]prop-2-ynylamino]-4-methylpiperidin-1-yl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide?

(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[[(2S)-2-cyclopropyloxy-2-[2-[4-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxyphenyl]prop-2-ynylamino]-4-methylpiperidin-1-yl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide has a molecular weight of 1251.46 g/mol, XLogP of 3.83, 24 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[[(2S)-2-cyclopropyloxy-2-[2-[4-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxyphenyl]prop-2-ynylamino]-4-methylpiperidin-1-yl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide is sourced from PubChem (CID 170962103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).