(2S,5S)-5-[[(2S,5R)-5-acetamido-2-(3-amino-3-oxopropyl)-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-N-[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide

C62H85N13O14 — CID 59638431

About (2S,5S)-5-[[(2S,5R)-5-acetamido-2-(3-amino-3-oxopropyl)-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-N-[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide

(2S,5S)-5-[[(2S,5R)-5-acetamido-2-(3-amino-3-oxopropyl)-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-N-[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide (PubChem CID 59638431) has the molecular formula C62H85N13O14 and a molecular weight of 1236.44 g/mol. Its IUPAC name is (2S,5S)-5-[[(2S,5R)-5-acetamido-2-(3-amino-3-oxopropyl)-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-N-[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide.

Molecular Properties

• Compound Name: (2S,5S)-5-[[(2S,5R)-5-acetamido-2-(3-amino-3-oxopropyl)-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-N-[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide
• PubChem CID: 59638431
• Molecular Formula: C62H85N13O14
• Molecular Weight: 1236.44 g/mol
• Exact Mass: 1235.63
• IUPAC Name: (2S,5S)-5-[[(2S,5R)-5-acetamido-2-(3-amino-3-oxopropyl)-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-N-[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide
• SMILES: C/N=C(\N)NCCC[C@H](CC(=O)[C@H](CC(C)C)NC(=O)NCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)CC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
• InChI: InChI=1S/C62H85N13O14/c1-34(2)24-46(51(79)28-39(14-11-23-68-61(66)67-5)58(86)74-50(57(65)85)27-41-32-69-45-16-10-9-15-43(41)45)75-62(89)70-33-54(82)48(25-37-12-7-6-8-13-37)73-60(88)44(35(3)76)30-53(81)49(31-56(64)84)72-59(87)40(19-22-55(63)83)29-52(80)47(71-36(4)77)26-38-17-20-42(78)21-18-38/h6-10,12-13,15-18,20-21,32,34-35,39-40,44,46-50,69,76,78H,11,14,19,22-31,33H2,1-5H3,(H2,63,83)(H2,64,84)(H2,65,85)(H,71,77)(H,72,87)(H,73,88)(H,74,86)(H3,66,67,68)(H2,70,75,89)/t35-,39-,40+,44+,46+,47-,48+,49+,50+/m1/s1
• InChIKey: ORJDKKIHTHZUAZ-HVFJTAJISA-N
• XLogP: 0.19
• TPSA: 461.74 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 15
• Rotatable Bonds: 39
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1236.44
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	15

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 (2S,5S)-5-[[(2S,5R)-5-acetamido-2-(3-amino-3-oxopropyl)-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-N-[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide?

The IUPAC name of (2S,5S)-5-[[(2S,5R)-5-acetamido-2-(3-amino-3-oxopropyl)-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-N-[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide (CID 59638431) is (2S,5S)-5-[[(2S,5R)-5-acetamido-2-(3-amino-3-oxopropyl)-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-N-[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide.

What is the SMILES notation for (2S,5S)-5-[[(2S,5R)-5-acetamido-2-(3-amino-3-oxopropyl)-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-N-[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide?

The canonical SMILES for (2S,5S)-5-[[(2S,5R)-5-acetamido-2-(3-amino-3-oxopropyl)-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-N-[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide is C/N=C(\N)NCCC[C@H](CC(=O)[C@H](CC(C)C)NC(=O)NCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)CC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O.

What is the InChIKey of (2S,5S)-5-[[(2S,5R)-5-acetamido-2-(3-amino-3-oxopropyl)-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-N-[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide?

The InChIKey is ORJDKKIHTHZUAZ-HVFJTAJISA-N. The full InChI is InChI=1S/C62H85N13O14/c1-34(2)24-46(51(79)28-39(14-11-23-68-61(66)67-5)58(86)74-50(57(65)85)27-41-32-69-45-16-10-9-15-43(41)45)75-62(89)70-33-54(82)48(25-37-12-7-6-8-13-37)73-60(88)44(35(3)76)30-53(81)49(31-56(64)84)72-59(87)40(19-22-55(63)83)29-52(80)47(71-36(4)77)26-38-17-20-42(78)21-18-38/h6-10,12-13,15-18,20-21,32,34-35,39-40,44,46-50,69,76,78H,11,14,19,22-31,33H2,1-5H3,(H2,63,83)(H2,64,84)(H2,65,85)(H,71,77)(H,72,87)(H,73,88)(H,74,86)(H3,66,67,68)(H2,70,75,89)/t35-,39-,40+,44+,46+,47-,48+,49+,50+/m1/s1.

What are the key properties of (2S,5S)-5-[[(2S,5R)-5-acetamido-2-(3-amino-3-oxopropyl)-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-N-[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide?

(2S,5S)-5-[[(2S,5R)-5-acetamido-2-(3-amino-3-oxopropyl)-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-N-[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide has a molecular weight of 1236.44 g/mol, XLogP of 0.19, 39 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-5-[[(2S,5R)-5-acetamido-2-(3-amino-3-oxopropyl)-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-N-[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide is sourced from PubChem (CID 59638431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).