(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-4,4-dimethylpentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-(3-amino-4-methoxyphenyl)propanoyl]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-hydroxypropanoic acid

C61H106N16O18 — CID 87618741

About (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-4,4-dimethylpentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-(3-amino-4-methoxyphenyl)propanoyl]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-hydroxypropanoic acid

(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-4,4-dimethylpentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-(3-amino-4-methoxyphenyl)propanoyl]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-hydroxypropanoic acid (PubChem CID 87618741) has the molecular formula C61H106N16O18 and a molecular weight of 1351.61 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-4,4-dimethylpentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-(3-amino-4-methoxyphenyl)propanoyl]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-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-4,4-dimethylpentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-(3-amino-4-methoxyphenyl)propanoyl]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-hydroxypropanoic acid
• PubChem CID: 87618741
• Molecular Formula: C61H106N16O18
• Molecular Weight: 1351.61 g/mol
• Exact Mass: 1350.79
• IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-4,4-dimethylpentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-(3-amino-4-methoxyphenyl)propanoyl]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-hydroxypropanoic 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](NC(=O)[C@H](Cc1ccc(OC)c(N)c1)NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@H](N)CC(C)(C)C)C(O)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(O)C(N)=O)[C@H](C)O
• InChI: InChI=1S/C61H106N16O18/c1-15-30(6)42(55(90)76-43(31(7)79)54(89)68-26-41(80)74-45(47(82)48(64)83)57(92)73-39(27-78)58(93)94)75-50(85)35(17-16-20-67-59(65)66)69-51(86)36(21-28(2)3)71-56(91)44(46(81)29(4)5)77-52(87)37(23-32-18-19-40(95-14)33(62)22-32)70-53(88)38(25-61(11,12)13)72-49(84)34(63)24-60(8,9)10/h18-19,22,28-31,34-39,42-47,78-79,81-82H,15-17,20-21,23-27,62-63H2,1-14H3,(H2,64,83)(H,68,89)(H,69,86)(H,70,88)(H,71,91)(H,72,84)(H,73,92)(H,74,80)(H,75,85)(H,76,90)(H,77,87)(H,93,94)(H4,65,66,67)/t30-,31-,34+,35+,36-,37-,38-,39-,42-,43-,44-,45-,46?,47?/m0/s1
• InChIKey: UCJHXUFUQVAPKV-QKWBVYCASA-N
• XLogP: -5.03
• TPSA: 577.98 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 20
• Rotatable Bonds: 40
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1351.61
LogP ≤ 5	-5.03
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-4,4-dimethylpentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-(3-amino-4-methoxyphenyl)propanoyl]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-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-4,4-dimethylpentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-(3-amino-4-methoxyphenyl)propanoyl]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-hydroxypropanoic acid (CID 87618741) is (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-4,4-dimethylpentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-(3-amino-4-methoxyphenyl)propanoyl]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-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-4,4-dimethylpentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-(3-amino-4-methoxyphenyl)propanoyl]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-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-4,4-dimethylpentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-(3-amino-4-methoxyphenyl)propanoyl]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-hydroxypropanoic 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](NC(=O)[C@H](Cc1ccc(OC)c(N)c1)NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@H](N)CC(C)(C)C)C(O)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(O)C(N)=O)[C@H](C)O.

What is the InChIKey of (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-4,4-dimethylpentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-(3-amino-4-methoxyphenyl)propanoyl]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-hydroxypropanoic acid?

The InChIKey is UCJHXUFUQVAPKV-QKWBVYCASA-N. The full InChI is InChI=1S/C61H106N16O18/c1-15-30(6)42(55(90)76-43(31(7)79)54(89)68-26-41(80)74-45(47(82)48(64)83)57(92)73-39(27-78)58(93)94)75-50(85)35(17-16-20-67-59(65)66)69-51(86)36(21-28(2)3)71-56(91)44(46(81)29(4)5)77-52(87)37(23-32-18-19-40(95-14)33(62)22-32)70-53(88)38(25-61(11,12)13)72-49(84)34(63)24-60(8,9)10/h18-19,22,28-31,34-39,42-47,78-79,81-82H,15-17,20-21,23-27,62-63H2,1-14H3,(H2,64,83)(H,68,89)(H,69,86)(H,70,88)(H,71,91)(H,72,84)(H,73,92)(H,74,80)(H,75,85)(H,76,90)(H,77,87)(H,93,94)(H4,65,66,67)/t30-,31-,34+,35+,36-,37-,38-,39-,42-,43-,44-,45-,46?,47?/m0/s1.

What are the key properties of (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-4,4-dimethylpentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-(3-amino-4-methoxyphenyl)propanoyl]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-hydroxypropanoic acid?

(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-4,4-dimethylpentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-(3-amino-4-methoxyphenyl)propanoyl]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-hydroxypropanoic acid has a molecular weight of 1351.61 g/mol, XLogP of -5.03, 40 rotatable bonds, 20 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-4,4-dimethylpentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-(3-amino-4-methoxyphenyl)propanoyl]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-hydroxypropanoic acid is sourced from PubChem (CID 87618741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).