N-[(5R)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]-6-[[pyrazin-2-ylmethyl-[2-(pyridine-2-carbonylamino)ethyl]amino]methyl]pyridine-3-carboxamide

C79H102N24O15 — CID 53231512

About N-[(5R)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]-6-[[pyrazin-2-ylmethyl-[2-(pyridine-2-carbonylamino)ethyl]amino]methyl]pyridine-3-carboxamide

N-[(5R)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]-6-[[pyrazin-2-ylmethyl-[2-(pyridine-2-carbonylamino)ethyl]amino]methyl]pyridine-3-carboxamide (PubChem CID 53231512) has the molecular formula C79H102N24O15 and a molecular weight of 1627.84 g/mol. Its IUPAC name is N-[(5R)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]-6-[[pyrazin-2-ylmethyl-[2-(pyridine-2-carbonylamino)ethyl]amino]methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(5R)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]-6-[[pyrazin-2-ylmethyl-[2-(pyridine-2-carbonylamino)ethyl]amino]methyl]pyridine-3-carboxamide
• PubChem CID: 53231512
• Molecular Formula: C79H102N24O15
• Molecular Weight: 1627.84 g/mol
• Exact Mass: 1626.80
• IUPAC Name: N-[(5R)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]-6-[[pyrazin-2-ylmethyl-[2-(pyridine-2-carbonylamino)ethyl]amino]methyl]pyridine-3-carboxamide
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCCNC(=O)c1ccc(CN(CCNC(=O)c2ccccn2)Cc2cnccn2)nc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
• InChI: InChI=1S/C79H102N24O15/c1-46(2)33-60(72(112)96-59(15-9-27-89-79(81)82)78(118)103-31-10-16-65(103)77(117)92-41-66(80)106)97-70(110)57(14-6-8-26-87-68(108)48-19-20-50(90-37-48)42-102(43-52-40-83-28-29-85-52)32-30-88-69(109)56-13-5-7-25-86-56)95-73(113)61(34-47-17-21-53(105)22-18-47)98-76(116)64(44-104)101-74(114)62(35-49-38-91-55-12-4-3-11-54(49)55)99-75(115)63(36-51-39-84-45-93-51)100-71(111)58-23-24-67(107)94-58/h3-5,7,11-13,17-22,25,28-29,37-40,45-46,57-65,91,104-105H,6,8-10,14-16,23-24,26-27,30-36,41-44H2,1-2H3,(H2,80,106)(H,84,93)(H,87,108)(H,88,109)(H,92,117)(H,94,107)(H,95,113)(H,96,112)(H,97,110)(H,98,116)(H,99,115)(H,100,111)(H,101,114)(H4,81,82,89)/t57-,58+,59+,60+,61+,62+,63+,64+,65+/m1/s1
• InChIKey: MGFOEPXOOLYJGZ-PDFCZRFXSA-N
• XLogP: -2.20
• TPSA: 585.13 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 22
• Rotatable Bonds: 45
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1627.84
LogP ≤ 5	-2.20
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	22

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)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]-6-[[pyrazin-2-ylmethyl-[2-(pyridine-2-carbonylamino)ethyl]amino]methyl]pyridine-3-carboxamide?

The IUPAC name of N-[(5R)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]-6-[[pyrazin-2-ylmethyl-[2-(pyridine-2-carbonylamino)ethyl]amino]methyl]pyridine-3-carboxamide (CID 53231512) is N-[(5R)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]-6-[[pyrazin-2-ylmethyl-[2-(pyridine-2-carbonylamino)ethyl]amino]methyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[(5R)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]-6-[[pyrazin-2-ylmethyl-[2-(pyridine-2-carbonylamino)ethyl]amino]methyl]pyridine-3-carboxamide?

The canonical SMILES for N-[(5R)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]-6-[[pyrazin-2-ylmethyl-[2-(pyridine-2-carbonylamino)ethyl]amino]methyl]pyridine-3-carboxamide is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCCNC(=O)c1ccc(CN(CCNC(=O)c2ccccn2)Cc2cnccn2)nc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O.

What is the InChIKey of N-[(5R)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]-6-[[pyrazin-2-ylmethyl-[2-(pyridine-2-carbonylamino)ethyl]amino]methyl]pyridine-3-carboxamide?

The InChIKey is MGFOEPXOOLYJGZ-PDFCZRFXSA-N. The full InChI is InChI=1S/C79H102N24O15/c1-46(2)33-60(72(112)96-59(15-9-27-89-79(81)82)78(118)103-31-10-16-65(103)77(117)92-41-66(80)106)97-70(110)57(14-6-8-26-87-68(108)48-19-20-50(90-37-48)42-102(43-52-40-83-28-29-85-52)32-30-88-69(109)56-13-5-7-25-86-56)95-73(113)61(34-47-17-21-53(105)22-18-47)98-76(116)64(44-104)101-74(114)62(35-49-38-91-55-12-4-3-11-54(49)55)99-75(115)63(36-51-39-84-45-93-51)100-71(111)58-23-24-67(107)94-58/h3-5,7,11-13,17-22,25,28-29,37-40,45-46,57-65,91,104-105H,6,8-10,14-16,23-24,26-27,30-36,41-44H2,1-2H3,(H2,80,106)(H,84,93)(H,87,108)(H,88,109)(H,92,117)(H,94,107)(H,95,113)(H,96,112)(H,97,110)(H,98,116)(H,99,115)(H,100,111)(H,101,114)(H4,81,82,89)/t57-,58+,59+,60+,61+,62+,63+,64+,65+/m1/s1.

What are the key properties of N-[(5R)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]-6-[[pyrazin-2-ylmethyl-[2-(pyridine-2-carbonylamino)ethyl]amino]methyl]pyridine-3-carboxamide?

N-[(5R)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]-6-[[pyrazin-2-ylmethyl-[2-(pyridine-2-carbonylamino)ethyl]amino]methyl]pyridine-3-carboxamide has a molecular weight of 1627.84 g/mol, XLogP of -2.20, 45 rotatable bonds, 19 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5R)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]-6-[[pyrazin-2-ylmethyl-[2-(pyridine-2-carbonylamino)ethyl]amino]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 53231512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).