(3S)-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-cyclohexylpropan-2-yl]amino]-3-[2-[(2-methoxyacetyl)amino]ethoxycarbonylamino]-4-oxobutanoic acid

C60H90N14O18 — CID 167252847

About (3S)-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-cyclohexylpropan-2-yl]amino]-3-[2-[(2-methoxyacetyl)amino]ethoxycarbonylamino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-cyclohexylpropan-2-yl]amino]-3-[2-[(2-methoxyacetyl)amino]ethoxycarbonylamino]-4-oxobutanoic acid (PubChem CID 167252847) has the molecular formula C60H90N14O18 and a molecular weight of 1295.46 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-cyclohexylpropan-2-yl]amino]-3-[2-[(2-methoxyacetyl)amino]ethoxycarbonylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-cyclohexylpropan-2-yl]amino]-3-[2-[(2-methoxyacetyl)amino]ethoxycarbonylamino]-4-oxobutanoic acid
• PubChem CID: 167252847
• Molecular Formula: C60H90N14O18
• Molecular Weight: 1295.46 g/mol
• Exact Mass: 1294.66
• IUPAC Name: (3S)-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-cyclohexylpropan-2-yl]amino]-3-[2-[(2-methoxyacetyl)amino]ethoxycarbonylamino]-4-oxobutanoic acid
• SMILES: COCC(=O)NCCOC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CN[C@@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O)CC1CCCCC1
• InChI: InChI=1S/C60H90N14O18/c1-33(2)23-43(54(84)71-45(56(86)73-48(31-76)58(88)89)26-37-28-66-41-14-9-8-13-40(37)41)69-55(85)44(25-36-16-18-39(77)19-17-36)70-52(82)42(15-10-20-64-59(61)62)68-57(87)47(30-75)72-51(81)34(3)65-29-38(24-35-11-6-5-7-12-35)67-53(83)46(27-50(79)80)74-60(90)92-22-21-63-49(78)32-91-4/h8-9,13-14,16-19,28,33-35,38,42-48,65-66,75-77H,5-7,10-12,15,20-27,29-32H2,1-4H3,(H,63,78)(H,67,83)(H,68,87)(H,69,85)(H,70,82)(H,71,84)(H,72,81)(H,73,86)(H,74,90)(H,79,80)(H,88,89)(H4,61,62,64)/t34-,38-,42+,43-,44-,45-,46-,47+,48-/m0/s1
• InChIKey: GUQDRNPQMOXWLG-QPDFEBJUSA-N
• XLogP: -2.50
• TPSA: 507.87 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 18
• Rotatable Bonds: 40
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1295.46
LogP ≤ 5	-2.50
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	18

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 (3S)-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-cyclohexylpropan-2-yl]amino]-3-[2-[(2-methoxyacetyl)amino]ethoxycarbonylamino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-cyclohexylpropan-2-yl]amino]-3-[2-[(2-methoxyacetyl)amino]ethoxycarbonylamino]-4-oxobutanoic acid (CID 167252847) is (3S)-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-cyclohexylpropan-2-yl]amino]-3-[2-[(2-methoxyacetyl)amino]ethoxycarbonylamino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-cyclohexylpropan-2-yl]amino]-3-[2-[(2-methoxyacetyl)amino]ethoxycarbonylamino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-cyclohexylpropan-2-yl]amino]-3-[2-[(2-methoxyacetyl)amino]ethoxycarbonylamino]-4-oxobutanoic acid is COCC(=O)NCCOC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CN[C@@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O)CC1CCCCC1.

What is the InChIKey of (3S)-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-cyclohexylpropan-2-yl]amino]-3-[2-[(2-methoxyacetyl)amino]ethoxycarbonylamino]-4-oxobutanoic acid?

The InChIKey is GUQDRNPQMOXWLG-QPDFEBJUSA-N. The full InChI is InChI=1S/C60H90N14O18/c1-33(2)23-43(54(84)71-45(56(86)73-48(31-76)58(88)89)26-37-28-66-41-14-9-8-13-40(37)41)69-55(85)44(25-36-16-18-39(77)19-17-36)70-52(82)42(15-10-20-64-59(61)62)68-57(87)47(30-75)72-51(81)34(3)65-29-38(24-35-11-6-5-7-12-35)67-53(83)46(27-50(79)80)74-60(90)92-22-21-63-49(78)32-91-4/h8-9,13-14,16-19,28,33-35,38,42-48,65-66,75-77H,5-7,10-12,15,20-27,29-32H2,1-4H3,(H,63,78)(H,67,83)(H,68,87)(H,69,85)(H,70,82)(H,71,84)(H,72,81)(H,73,86)(H,74,90)(H,79,80)(H,88,89)(H4,61,62,64)/t34-,38-,42+,43-,44-,45-,46-,47+,48-/m0/s1.

What are the key properties of (3S)-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-cyclohexylpropan-2-yl]amino]-3-[2-[(2-methoxyacetyl)amino]ethoxycarbonylamino]-4-oxobutanoic acid?

(3S)-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-cyclohexylpropan-2-yl]amino]-3-[2-[(2-methoxyacetyl)amino]ethoxycarbonylamino]-4-oxobutanoic acid has a molecular weight of 1295.46 g/mol, XLogP of -2.50, 40 rotatable bonds, 18 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-cyclohexylpropan-2-yl]amino]-3-[2-[(2-methoxyacetyl)amino]ethoxycarbonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 167252847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).