(3R)-N-[1-[[1-[[(4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-formylpyrrolidin-1-yl)-5-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C49H63N11O7 — CID 89023386

About (3R)-N-[1-[[1-[[(4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-formylpyrrolidin-1-yl)-5-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-N-[1-[[1-[[(4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-formylpyrrolidin-1-yl)-5-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 89023386) has the molecular formula C49H63N11O7 and a molecular weight of 918.11 g/mol. Its IUPAC name is (3R)-N-[1-[[1-[[(4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-formylpyrrolidin-1-yl)-5-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[1-[[1-[[(4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-formylpyrrolidin-1-yl)-5-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 89023386
• Molecular Formula: C49H63N11O7
• Molecular Weight: 918.11 g/mol
• Exact Mass: 917.49
• IUPAC Name: (3R)-N-[1-[[1-[[(4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-formylpyrrolidin-1-yl)-5-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=O)C(CCCN=C(N)N)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)[C@H]1Cc2ccccc2CN1C)C(=O)N1CCCC1C=O
• InChI: InChI=1S/C49H63N11O7/c1-31(62)55-41(25-32-13-4-3-5-14-32)45(64)57-40(48(67)60-24-12-17-36(60)30-61)21-11-22-52-44(63)39(20-10-23-53-49(50)51)56-46(65)42(26-35-28-54-38-19-9-8-18-37(35)38)58-47(66)43-27-33-15-6-7-16-34(33)29-59(43)2/h3-9,13-16,18-19,28,30,36,39-43,54H,10-12,17,20-27,29H2,1-2H3,(H,52,63)(H,55,62)(H,56,65)(H,57,64)(H,58,66)(H4,50,51,53)/t36?,39?,40-,41-,42?,43+/m0/s1
• InChIKey: YCLYXBHHRYHUJR-FOOMNNGHSA-N
• XLogP: 1.11
• TPSA: 266.31 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.11
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[1-[[1-[[(4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-formylpyrrolidin-1-yl)-5-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3R)-N-[1-[[1-[[(4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-formylpyrrolidin-1-yl)-5-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 89023386) is (3R)-N-[1-[[1-[[(4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-formylpyrrolidin-1-yl)-5-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3R)-N-[1-[[1-[[(4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-formylpyrrolidin-1-yl)-5-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3R)-N-[1-[[1-[[(4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-formylpyrrolidin-1-yl)-5-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=O)C(CCCN=C(N)N)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)[C@H]1Cc2ccccc2CN1C)C(=O)N1CCCC1C=O.

What is the InChIKey of (3R)-N-[1-[[1-[[(4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-formylpyrrolidin-1-yl)-5-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is YCLYXBHHRYHUJR-FOOMNNGHSA-N. The full InChI is InChI=1S/C49H63N11O7/c1-31(62)55-41(25-32-13-4-3-5-14-32)45(64)57-40(48(67)60-24-12-17-36(60)30-61)21-11-22-52-44(63)39(20-10-23-53-49(50)51)56-46(65)42(26-35-28-54-38-19-9-8-18-37(35)38)58-47(66)43-27-33-15-6-7-16-34(33)29-59(43)2/h3-9,13-16,18-19,28,30,36,39-43,54H,10-12,17,20-27,29H2,1-2H3,(H,52,63)(H,55,62)(H,56,65)(H,57,64)(H,58,66)(H4,50,51,53)/t36?,39?,40-,41-,42?,43+/m0/s1.

What are the key properties of (3R)-N-[1-[[1-[[(4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-formylpyrrolidin-1-yl)-5-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3R)-N-[1-[[1-[[(4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-formylpyrrolidin-1-yl)-5-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 918.11 g/mol, XLogP of 1.11, 22 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[1-[[1-[[(4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-formylpyrrolidin-1-yl)-5-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 89023386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).