(4S)-4-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

C45H81N13O15 — CID 10191772

About (4S)-4-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 10191772) has the molecular formula C45H81N13O15 and a molecular weight of 1044.22 g/mol. Its IUPAC name is (4S)-4-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 10191772
• Molecular Formula: C45H81N13O15
• Molecular Weight: 1044.22 g/mol
• Exact Mass: 1043.60
• IUPAC Name: (4S)-4-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)C(NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C
• InChI: InChI=1S/C45H81N13O15/c1-8-23(6)35(57-42(69)33(50)21(2)3)44(71)56-34(22(4)5)43(70)55-29(20-31(49)61)41(68)54-28(19-30(48)60)40(67)52-25(13-9-11-17-46)37(64)53-27(15-16-32(62)63)38(65)51-26(14-10-12-18-47)39(66)58-36(24(7)59)45(72)73/h21-29,33-36,59H,8-20,46-47,50H2,1-7H3,(H2,48,60)(H2,49,61)(H,51,65)(H,52,67)(H,53,64)(H,54,68)(H,55,70)(H,56,71)(H,57,69)(H,58,66)(H,62,63)(H,72,73)/t23-,24+,25-,26-,27-,28-,29-,33-,34-,35?,36-/m0/s1
• InChIKey: YFPADPWZHBFAEW-SPYHXTBOSA-N
• XLogP: -5.11
• TPSA: 491.87 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 16
• Rotatable Bonds: 37
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.22
LogP ≤ 5	-5.11
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (CID 10191772) is (4S)-4-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is CC[C@H](C)C(NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C.

What is the InChIKey of (4S)-4-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is YFPADPWZHBFAEW-SPYHXTBOSA-N. The full InChI is InChI=1S/C45H81N13O15/c1-8-23(6)35(57-42(69)33(50)21(2)3)44(71)56-34(22(4)5)43(70)55-29(20-31(49)61)41(68)54-28(19-30(48)60)40(67)52-25(13-9-11-17-46)37(64)53-27(15-16-32(62)63)38(65)51-26(14-10-12-18-47)39(66)58-36(24(7)59)45(72)73/h21-29,33-36,59H,8-20,46-47,50H2,1-7H3,(H2,48,60)(H2,49,61)(H,51,65)(H,52,67)(H,53,64)(H,54,68)(H,55,70)(H,56,71)(H,57,69)(H,58,66)(H,62,63)(H,72,73)/t23-,24+,25-,26-,27-,28-,29-,33-,34-,35?,36-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1044.22 g/mol, XLogP of -5.11, 37 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10191772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).