(2R,5S)-N-[(3S,6S)-1-amino-7-[[(2S)-6-[[(4S,7R)-7-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-6-(hydroxymethyl)-1,4,7-trioxoheptan-3-yl]-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxoheptanediamide

C67H87N13O14 — CID 159392888

About (2R,5S)-N-[(3S,6S)-1-amino-7-[[(2S)-6-[[(4S,7R)-7-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-6-(hydroxymethyl)-1,4,7-trioxoheptan-3-yl]-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxoheptanediamide

(2R,5S)-N-[(3S,6S)-1-amino-7-[[(2S)-6-[[(4S,7R)-7-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-6-(hydroxymethyl)-1,4,7-trioxoheptan-3-yl]-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxoheptanediamide (PubChem CID 159392888) has the molecular formula C67H87N13O14 and a molecular weight of 1298.51 g/mol. Its IUPAC name is (2R,5S)-N-[(3S,6S)-1-amino-7-[[(2S)-6-[[(4S,7R)-7-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-6-(hydroxymethyl)-1,4,7-trioxoheptan-3-yl]-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxoheptanediamide.

Molecular Properties

• Compound Name: (2R,5S)-N-[(3S,6S)-1-amino-7-[[(2S)-6-[[(4S,7R)-7-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-6-(hydroxymethyl)-1,4,7-trioxoheptan-3-yl]-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxoheptanediamide
• PubChem CID: 159392888
• Molecular Formula: C67H87N13O14
• Molecular Weight: 1298.51 g/mol
• Exact Mass: 1297.65
• IUPAC Name: (2R,5S)-N-[(3S,6S)-1-amino-7-[[(2S)-6-[[(4S,7R)-7-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-6-(hydroxymethyl)-1,4,7-trioxoheptan-3-yl]-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxoheptanediamide
• SMILES: CC(C)C[C@H](NC(=O)CCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)CC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)Cc1c[nH]c2ccccc12)C(=O)CC(CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C67H87N13O14/c1-38(2)26-50(56(84)31-42(16-11-25-74-67(72)73)63(91)80-54(62(71)90)29-40-14-7-4-8-15-40)76-61(89)24-23-55(83)51(28-39-12-5-3-6-13-39)77-65(93)45(37-81)33-58(86)52(34-59(69)87)78-64(92)43(30-44-36-75-49-18-10-9-17-47(44)49)32-57(85)53(35-60(70)88)79-66(94)48(68)27-41-19-21-46(82)22-20-41/h3-10,12-15,17-22,36,38,42-43,45,48,50-54,75,81-82H,11,16,23-35,37,68H2,1-2H3,(H2,69,87)(H2,70,88)(H2,71,90)(H,76,89)(H,77,93)(H,78,92)(H,79,94)(H,80,91)(H4,72,73,74)/t42?,43-,45+,48+,50+,51+,52+,53+,54?/m1/s1
• InChIKey: ZIKCYWQLXZLNSM-JBLQQRLSSA-N
• XLogP: 0.30
• TPSA: 489.72 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 42
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1298.51
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	16

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 (2R,5S)-N-[(3S,6S)-1-amino-7-[[(2S)-6-[[(4S,7R)-7-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-6-(hydroxymethyl)-1,4,7-trioxoheptan-3-yl]-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxoheptanediamide?

The IUPAC name of (2R,5S)-N-[(3S,6S)-1-amino-7-[[(2S)-6-[[(4S,7R)-7-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-6-(hydroxymethyl)-1,4,7-trioxoheptan-3-yl]-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxoheptanediamide (CID 159392888) is (2R,5S)-N-[(3S,6S)-1-amino-7-[[(2S)-6-[[(4S,7R)-7-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-6-(hydroxymethyl)-1,4,7-trioxoheptan-3-yl]-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxoheptanediamide.

What is the SMILES notation for (2R,5S)-N-[(3S,6S)-1-amino-7-[[(2S)-6-[[(4S,7R)-7-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-6-(hydroxymethyl)-1,4,7-trioxoheptan-3-yl]-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxoheptanediamide?

The canonical SMILES for (2R,5S)-N-[(3S,6S)-1-amino-7-[[(2S)-6-[[(4S,7R)-7-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-6-(hydroxymethyl)-1,4,7-trioxoheptan-3-yl]-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxoheptanediamide is CC(C)C[C@H](NC(=O)CCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)CC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)Cc1c[nH]c2ccccc12)C(=O)CC(CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(N)=O.

What is the InChIKey of (2R,5S)-N-[(3S,6S)-1-amino-7-[[(2S)-6-[[(4S,7R)-7-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-6-(hydroxymethyl)-1,4,7-trioxoheptan-3-yl]-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxoheptanediamide?

The InChIKey is ZIKCYWQLXZLNSM-JBLQQRLSSA-N. The full InChI is InChI=1S/C67H87N13O14/c1-38(2)26-50(56(84)31-42(16-11-25-74-67(72)73)63(91)80-54(62(71)90)29-40-14-7-4-8-15-40)76-61(89)24-23-55(83)51(28-39-12-5-3-6-13-39)77-65(93)45(37-81)33-58(86)52(34-59(69)87)78-64(92)43(30-44-36-75-49-18-10-9-17-47(44)49)32-57(85)53(35-60(70)88)79-66(94)48(68)27-41-19-21-46(82)22-20-41/h3-10,12-15,17-22,36,38,42-43,45,48,50-54,75,81-82H,11,16,23-35,37,68H2,1-2H3,(H2,69,87)(H2,70,88)(H2,71,90)(H,76,89)(H,77,93)(H,78,92)(H,79,94)(H,80,91)(H4,72,73,74)/t42?,43-,45+,48+,50+,51+,52+,53+,54?/m1/s1.

What are the key properties of (2R,5S)-N-[(3S,6S)-1-amino-7-[[(2S)-6-[[(4S,7R)-7-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-6-(hydroxymethyl)-1,4,7-trioxoheptan-3-yl]-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxoheptanediamide?

(2R,5S)-N-[(3S,6S)-1-amino-7-[[(2S)-6-[[(4S,7R)-7-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-6-(hydroxymethyl)-1,4,7-trioxoheptan-3-yl]-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxoheptanediamide has a molecular weight of 1298.51 g/mol, XLogP of 0.30, 42 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-N-[(3S,6S)-1-amino-7-[[(2S)-6-[[(4S,7R)-7-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-6-(hydroxymethyl)-1,4,7-trioxoheptan-3-yl]-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxoheptanediamide is sourced from PubChem (CID 159392888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).