(3S)-3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid

C62H105N21O21 — CID 10307750

About (3S)-3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid (PubChem CID 10307750) has the molecular formula C62H105N21O21 and a molecular weight of 1480.65 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
• PubChem CID: 10307750
• Molecular Formula: C62H105N21O21
• Molecular Weight: 1480.65 g/mol
• Exact Mass: 1479.78
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
• InChI: InChI=1S/C62H105N21O21/c1-7-31(6)50(61(102)81-40(22-46(68)87)58(99)77-37(19-30(4)5)55(96)80-42(24-49(90)91)59(100)82-43(27-84)62(103)104)83-60(101)41(23-47(69)88)78-53(94)34(13-9-11-17-64)74-57(98)39(21-45(67)86)79-54(95)36(18-29(2)3)73-48(89)26-71-52(93)35(14-15-44(66)85)75-56(97)38(20-32-25-70-28-72-32)76-51(92)33(65)12-8-10-16-63/h25,28-31,33-43,50,84H,7-24,26-27,63-65H2,1-6H3,(H2,66,85)(H2,67,86)(H2,68,87)(H2,69,88)(H,70,72)(H,71,93)(H,73,89)(H,74,98)(H,75,97)(H,76,92)(H,77,99)(H,78,94)(H,79,95)(H,80,96)(H,81,102)(H,82,100)(H,83,101)(H,90,91)(H,103,104)/t31-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,50-/m0/s1
• InChIKey: WUYAPYRPBMUKCT-MNNJJNMTSA-N
• XLogP: -9.43
• TPSA: 723.13 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 23
• Rotatable Bonds: 53
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1480.65
LogP ≤ 5	-9.43
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid (CID 10307750) is (3S)-3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O.

What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid?

The InChIKey is WUYAPYRPBMUKCT-MNNJJNMTSA-N. The full InChI is InChI=1S/C62H105N21O21/c1-7-31(6)50(61(102)81-40(22-46(68)87)58(99)77-37(19-30(4)5)55(96)80-42(24-49(90)91)59(100)82-43(27-84)62(103)104)83-60(101)41(23-47(69)88)78-53(94)34(13-9-11-17-64)74-57(98)39(21-45(67)86)79-54(95)36(18-29(2)3)73-48(89)26-71-52(93)35(14-15-44(66)85)75-56(97)38(20-32-25-70-28-72-32)76-51(92)33(65)12-8-10-16-63/h25,28-31,33-43,50,84H,7-24,26-27,63-65H2,1-6H3,(H2,66,85)(H2,67,86)(H2,68,87)(H2,69,88)(H,70,72)(H,71,93)(H,73,89)(H,74,98)(H,75,97)(H,76,92)(H,77,99)(H,78,94)(H,79,95)(H,80,96)(H,81,102)(H,82,100)(H,83,101)(H,90,91)(H,103,104)/t31-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,50-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid has a molecular weight of 1480.65 g/mol, XLogP of -9.43, 53 rotatable bonds, 23 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10307750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).