N-[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-(4-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]pyridine-3-carboxamide

C64H85ClN14O11 — CID 10418923

About N-[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-(4-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]pyridine-3-carboxamide

N-[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-(4-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]pyridine-3-carboxamide (PubChem CID 10418923) has the molecular formula C64H85ClN14O11 and a molecular weight of 1261.92 g/mol. Its IUPAC name is N-[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-(4-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-(4-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]pyridine-3-carboxamide
• PubChem CID: 10418923
• Molecular Formula: C64H85ClN14O11
• Molecular Weight: 1261.92 g/mol
• Exact Mass: 1260.62
• IUPAC Name: N-[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-(4-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]pyridine-3-carboxamide
• SMILES: CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCCNC(=O)c1cccnc1)NC(=O)[C@H](Cc1ccc(O)cc1)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCc1ccc(Cl)cc1
• InChI: InChI=1S/C64H85ClN14O11/c1-5-69-60(87)53-18-12-32-79(53)63(90)49(17-11-31-71-64(66)67)75-58(85)50(33-39(2)3)76-57(84)48(16-8-9-30-70-56(83)42-13-10-29-68-36-42)74-61(88)54(34-41-21-26-45(81)27-22-41)78(4)62(89)52(38-80)77-59(86)51(35-43-37-72-47-15-7-6-14-46(43)47)73-55(82)28-23-40-19-24-44(65)25-20-40/h6-7,10,13-15,19-22,24-27,29,36-37,39,48-54,72,80-81H,5,8-9,11-12,16-18,23,28,30-35,38H2,1-4H3,(H,69,87)(H,70,83)(H,73,82)(H,74,88)(H,75,85)(H,76,84)(H,77,86)(H4,66,67,71)/t48-,49+,50+,51-,52+,53+,54+/m1/s1
• InChIKey: AJOVQXQOCNTOQK-VCSVOQGFSA-N
• XLogP: 2.41
• TPSA: 377.86 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 34
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1261.92
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-(4-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]pyridine-3-carboxamide?

The IUPAC name of N-[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-(4-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]pyridine-3-carboxamide (CID 10418923) is N-[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-(4-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-(4-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]pyridine-3-carboxamide?

The canonical SMILES for N-[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-(4-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]pyridine-3-carboxamide is CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCCNC(=O)c1cccnc1)NC(=O)[C@H](Cc1ccc(O)cc1)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCc1ccc(Cl)cc1.

What is the InChIKey of N-[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-(4-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]pyridine-3-carboxamide?

The InChIKey is AJOVQXQOCNTOQK-VCSVOQGFSA-N. The full InChI is InChI=1S/C64H85ClN14O11/c1-5-69-60(87)53-18-12-32-79(53)63(90)49(17-11-31-71-64(66)67)75-58(85)50(33-39(2)3)76-57(84)48(16-8-9-30-70-56(83)42-13-10-29-68-36-42)74-61(88)54(34-41-21-26-45(81)27-22-41)78(4)62(89)52(38-80)77-59(86)51(35-43-37-72-47-15-7-6-14-46(43)47)73-55(82)28-23-40-19-24-44(65)25-20-40/h6-7,10,13-15,19-22,24-27,29,36-37,39,48-54,72,80-81H,5,8-9,11-12,16-18,23,28,30-35,38H2,1-4H3,(H,69,87)(H,70,83)(H,73,82)(H,74,88)(H,75,85)(H,76,84)(H,77,86)(H4,66,67,71)/t48-,49+,50+,51-,52+,53+,54+/m1/s1.

What are the key properties of N-[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-(4-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]pyridine-3-carboxamide?

N-[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-(4-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]pyridine-3-carboxamide has a molecular weight of 1261.92 g/mol, XLogP of 2.41, 34 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-(4-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 10418923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).