(2S)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(2R)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide

C32H57N11O9 — CID 58480741

IUPAC(2S)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(2R)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide
SMILESCC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C32H57N11O9/c1-17(2)15-22(30(50)39-18(3)28(48)41-20(27(37)47)7-4-5-13-33)40-26(46)16-38-29(49)21(10-12-25(36)45)42-31(51)23-8-6-14-43(23)32(52)19(34)9-11-24(35)44/h17-23H,4-16,33-34H2,1-3H3,(H2,35,44)(H2,36,45)(H2,37,47)(H,38,49)(H,39,50)(H,40,46)(H,41,48)(H,42,51)/t18-,19-,20-,21-,22-,23+/m0/s1
InChIKeyZUKCHHOKBCFPPP-RCTKEMKKSA-N
MW739.88 g/mol
LogP-4.43
Rot. Bonds24

About (2S)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(2R)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide

(2S)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(2R)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide (PubChem CID 58480741) has the molecular formula C32H57N11O9 and a molecular weight of 739.88 g/mol. Its IUPAC name is (2S)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(2R)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide.

Molecular Properties

Compound Name(2S)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(2R)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide
PubChem CID58480741
Molecular FormulaC32H57N11O9
Molecular Weight739.88 g/mol
Exact Mass739.43
IUPAC Name(2S)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(2R)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide
SMILESCC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C32H57N11O9/c1-17(2)15-22(30(50)39-18(3)28(48)41-20(27(37)47)7-4-5-13-33)40-26(46)16-38-29(49)21(10-12-25(36)45)42-31(51)23-8-6-14-43(23)32(52)19(34)9-11-24(35)44/h17-23H,4-16,33-34H2,1-3H3,(H2,35,44)(H2,36,45)(H2,37,47)(H,38,49)(H,39,50)(H,40,46)(H,41,48)(H,42,51)/t18-,19-,20-,21-,22-,23+/m0/s1
InChIKeyZUKCHHOKBCFPPP-RCTKEMKKSA-N
XLogP-4.43
TPSA347.12 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500739.88
LogP ≤ 5-4.43
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(2R)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(2R)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide?
The IUPAC name of (2S)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(2R)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide (CID 58480741) is (2S)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(2R)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide.
What is the SMILES notation for (2S)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(2R)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide?
The canonical SMILES for (2S)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(2R)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide is CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(N)=O.
What is the InChIKey of (2S)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(2R)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide?
The InChIKey is ZUKCHHOKBCFPPP-RCTKEMKKSA-N. The full InChI is InChI=1S/C32H57N11O9/c1-17(2)15-22(30(50)39-18(3)28(48)41-20(27(37)47)7-4-5-13-33)40-26(46)16-38-29(49)21(10-12-25(36)45)42-31(51)23-8-6-14-43(23)32(52)19(34)9-11-24(35)44/h17-23H,4-16,33-34H2,1-3H3,(H2,35,44)(H2,36,45)(H2,37,47)(H,38,49)(H,39,50)(H,40,46)(H,41,48)(H,42,51)/t18-,19-,20-,21-,22-,23+/m0/s1.
What are the key properties of (2S)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(2R)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide?
(2S)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(2R)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide has a molecular weight of 739.88 g/mol, XLogP of -4.43, 24 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(2R)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide is sourced from PubChem (CID 58480741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).