3-[3-[2-[[(3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-hydroxypropanoyl]oxyphenyl]-2-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]propanoic acid

C66H105N15O20 — CID 90785778

About 3-[3-[2-[[(3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-hydroxypropanoyl]oxyphenyl]-2-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]propanoic acid

3-[3-[2-[[(3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-hydroxypropanoyl]oxyphenyl]-2-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]propanoic acid (PubChem CID 90785778) has the molecular formula C66H105N15O20 and a molecular weight of 1428.65 g/mol. Its IUPAC name is 3-[3-[2-[[(3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-hydroxypropanoyl]oxyphenyl]-2-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[2-[[(3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-hydroxypropanoyl]oxyphenyl]-2-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]propanoic acid
• PubChem CID: 90785778
• Molecular Formula: C66H105N15O20
• Molecular Weight: 1428.65 g/mol
• Exact Mass: 1427.77
• IUPAC Name: 3-[3-[2-[[(3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-hydroxypropanoyl]oxyphenyl]-2-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]propanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(O)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)NC(C(=O)NC(CO)C(=O)Oc1cccc(CC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)OCc2ccccc2)C(=O)O)c1)[C@H](O)C(N)=O)[C@H](C)O
• InChI: InChI=1S/C66H105N15O20/c1-12-36(10)49(80-55(88)41(22-17-23-71-65(69)70)73-56(89)43(25-33(4)5)75-59(92)48(67)52(85)35(8)9)61(94)81-50(37(11)83)60(93)72-29-47(84)79-51(53(86)54(68)87)62(95)77-46(30-82)64(98)101-40-21-16-20-39(27-40)28-45(63(96)97)76-57(90)42(24-32(2)3)74-58(91)44(26-34(6)7)78-66(99)100-31-38-18-14-13-15-19-38/h13-16,18-21,27,32-37,41-46,48-53,82-83,85-86H,12,17,22-26,28-31,67H2,1-11H3,(H2,68,87)(H,72,93)(H,73,89)(H,74,91)(H,75,92)(H,76,90)(H,77,95)(H,78,99)(H,79,84)(H,80,88)(H,81,94)(H,96,97)(H4,69,70,71)/t36-,37-,41+,42-,43-,44+,45?,46?,48-,49-,50-,51?,52?,53-/m0/s1
• InChIKey: FHFOZANFGUWHIJ-XZUOLWTNSA-N
• XLogP: -3.69
• TPSA: 578.26 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 21
• Rotatable Bonds: 44
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1428.65
LogP ≤ 5	-3.69
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	21

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[[(3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-hydroxypropanoyl]oxyphenyl]-2-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]propanoic acid?

The IUPAC name of 3-[3-[2-[[(3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-hydroxypropanoyl]oxyphenyl]-2-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]propanoic acid (CID 90785778) is 3-[3-[2-[[(3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-hydroxypropanoyl]oxyphenyl]-2-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]propanoic acid.

What is the SMILES notation for 3-[3-[2-[[(3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-hydroxypropanoyl]oxyphenyl]-2-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]propanoic acid?

The canonical SMILES for 3-[3-[2-[[(3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-hydroxypropanoyl]oxyphenyl]-2-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]propanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(O)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)NC(C(=O)NC(CO)C(=O)Oc1cccc(CC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)OCc2ccccc2)C(=O)O)c1)[C@H](O)C(N)=O)[C@H](C)O.

What is the InChIKey of 3-[3-[2-[[(3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-hydroxypropanoyl]oxyphenyl]-2-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]propanoic acid?

The InChIKey is FHFOZANFGUWHIJ-XZUOLWTNSA-N. The full InChI is InChI=1S/C66H105N15O20/c1-12-36(10)49(80-55(88)41(22-17-23-71-65(69)70)73-56(89)43(25-33(4)5)75-59(92)48(67)52(85)35(8)9)61(94)81-50(37(11)83)60(93)72-29-47(84)79-51(53(86)54(68)87)62(95)77-46(30-82)64(98)101-40-21-16-20-39(27-40)28-45(63(96)97)76-57(90)42(24-32(2)3)74-58(91)44(26-34(6)7)78-66(99)100-31-38-18-14-13-15-19-38/h13-16,18-21,27,32-37,41-46,48-53,82-83,85-86H,12,17,22-26,28-31,67H2,1-11H3,(H2,68,87)(H,72,93)(H,73,89)(H,74,91)(H,75,92)(H,76,90)(H,77,95)(H,78,99)(H,79,84)(H,80,88)(H,81,94)(H,96,97)(H4,69,70,71)/t36-,37-,41+,42-,43-,44+,45?,46?,48-,49-,50-,51?,52?,53-/m0/s1.

What are the key properties of 3-[3-[2-[[(3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-hydroxypropanoyl]oxyphenyl]-2-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]propanoic acid?

3-[3-[2-[[(3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-hydroxypropanoyl]oxyphenyl]-2-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]propanoic acid has a molecular weight of 1428.65 g/mol, XLogP of -3.69, 44 rotatable bonds, 19 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[[(3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-hydroxypropanoyl]oxyphenyl]-2-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 90785778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).