(2S)-4-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-(5-methylheptanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoic acid

C52H100N16O14 — CID 170456005

About (2S)-4-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-(5-methylheptanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoic acid

(2S)-4-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-(5-methylheptanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoic acid (PubChem CID 170456005) has the molecular formula C52H100N16O14 and a molecular weight of 1173.47 g/mol. Its IUPAC name is (2S)-4-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-(5-methylheptanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-(5-methylheptanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoic acid
• PubChem CID: 170456005
• Molecular Formula: C52H100N16O14
• Molecular Weight: 1173.47 g/mol
• Exact Mass: 1172.76
• IUPAC Name: (2S)-4-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-(5-methylheptanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoic acid
• SMILES: CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](N)CCN)[C@@H](C)O)C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C52H100N16O14/c1-9-29(6)11-10-12-40(71)60-33(14-20-54)46(75)68-42(31(8)70)51(80)63-35(16-22-56)45(74)64-37(52(81)82)18-24-59-50(79)41(30(7)69)67-47(76)36(17-23-57)61-44(73)34(15-21-55)62-48(77)39(26-28(4)5)66-49(78)38(25-27(2)3)65-43(72)32(58)13-19-53/h27-39,41-42,69-70H,9-26,53-58H2,1-8H3,(H,59,79)(H,60,71)(H,61,73)(H,62,77)(H,63,80)(H,64,74)(H,65,72)(H,66,78)(H,67,76)(H,68,75)(H,81,82)/t29?,30-,31-,32+,33+,34+,35+,36+,37+,38-,39+,41+,42+/m1/s1
• InChIKey: WEVLVBJPULWEKN-JUJWPLKNSA-N
• XLogP: -5.92
• TPSA: 524.88 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 19
• Rotatable Bonds: 43
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1173.47
LogP ≤ 5	-5.92
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-(5-methylheptanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoic acid?

The IUPAC name of (2S)-4-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-(5-methylheptanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoic acid (CID 170456005) is (2S)-4-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-(5-methylheptanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoic acid.

What is the SMILES notation for (2S)-4-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-(5-methylheptanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoic acid?

The canonical SMILES for (2S)-4-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-(5-methylheptanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoic acid is CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](N)CCN)[C@@H](C)O)C(=O)O)[C@@H](C)O.

What is the InChIKey of (2S)-4-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-(5-methylheptanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoic acid?

The InChIKey is WEVLVBJPULWEKN-JUJWPLKNSA-N. The full InChI is InChI=1S/C52H100N16O14/c1-9-29(6)11-10-12-40(71)60-33(14-20-54)46(75)68-42(31(8)70)51(80)63-35(16-22-56)45(74)64-37(52(81)82)18-24-59-50(79)41(30(7)69)67-47(76)36(17-23-57)61-44(73)34(15-21-55)62-48(77)39(26-28(4)5)66-49(78)38(25-27(2)3)65-43(72)32(58)13-19-53/h27-39,41-42,69-70H,9-26,53-58H2,1-8H3,(H,59,79)(H,60,71)(H,61,73)(H,62,77)(H,63,80)(H,64,74)(H,65,72)(H,66,78)(H,67,76)(H,68,75)(H,81,82)/t29?,30-,31-,32+,33+,34+,35+,36+,37+,38-,39+,41+,42+/m1/s1.

What are the key properties of (2S)-4-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-(5-methylheptanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoic acid?

(2S)-4-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-(5-methylheptanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoic acid has a molecular weight of 1173.47 g/mol, XLogP of -5.92, 43 rotatable bonds, 19 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-(5-methylheptanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoic acid is sourced from PubChem (CID 170456005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).