(2R)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid

C37H69N15O10S3 — CID 11498987

IUPAC(2R)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCCN=C(N)N)[C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C37H69N15O10S3/c1-5-18(3)27(33(59)50-24(17-65)35(61)62)51-26(54)14-45-30(56)21(10-8-12-44-37(41)42)47-25(53)13-46-31(57)22(15-63)49-34(60)28(19(4)6-2)52-32(58)23(16-64)48-29(55)20(38)9-7-11-43-36(39)40/h18-24,27-28,63-65H,5-17,38H2,1-4H3,(H,45,56)(H,46,57)(H,47,53)(H,48,55)(H,49,60)(H,50,59)(H,51,54)(H,52,58)(H,61,62)(H4,39,40,43)(H4,41,42,44)/t18-,19-,20-,21-,22-,23-,24-,27-,28-/m0/s1
InChIKeyKLUYDALLIYCPDU-XWRHUKJGSA-N
MW980.25 g/mol
LogP-5.47
Rot. Bonds32

About (2R)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 11498987) has the molecular formula C37H69N15O10S3 and a molecular weight of 980.25 g/mol. Its IUPAC name is (2R)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
PubChem CID11498987
Molecular FormulaC37H69N15O10S3
Molecular Weight980.25 g/mol
Exact Mass979.45
IUPAC Name(2R)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCCN=C(N)N)[C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C37H69N15O10S3/c1-5-18(3)27(33(59)50-24(17-65)35(61)62)51-26(54)14-45-30(56)21(10-8-12-44-37(41)42)47-25(53)13-46-31(57)22(15-63)49-34(60)28(19(4)6-2)52-32(58)23(16-64)48-29(55)20(38)9-7-11-43-36(39)40/h18-24,27-28,63-65H,5-17,38H2,1-4H3,(H,45,56)(H,46,57)(H,47,53)(H,48,55)(H,49,60)(H,50,59)(H,51,54)(H,52,58)(H,61,62)(H4,39,40,43)(H4,41,42,44)/t18-,19-,20-,21-,22-,23-,24-,27-,28-/m0/s1
InChIKeyKLUYDALLIYCPDU-XWRHUKJGSA-N
XLogP-5.47
TPSA424.92 Ų
H-Bond Donors17
H-Bond Acceptors15
Rotatable Bonds32
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500980.25
LogP ≤ 5-5.47
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid (CID 11498987) is (2R)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid is CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCCN=C(N)N)[C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is KLUYDALLIYCPDU-XWRHUKJGSA-N. The full InChI is InChI=1S/C37H69N15O10S3/c1-5-18(3)27(33(59)50-24(17-65)35(61)62)51-26(54)14-45-30(56)21(10-8-12-44-37(41)42)47-25(53)13-46-31(57)22(15-63)49-34(60)28(19(4)6-2)52-32(58)23(16-64)48-29(55)20(38)9-7-11-43-36(39)40/h18-24,27-28,63-65H,5-17,38H2,1-4H3,(H,45,56)(H,46,57)(H,47,53)(H,48,55)(H,49,60)(H,50,59)(H,51,54)(H,52,58)(H,61,62)(H4,39,40,43)(H4,41,42,44)/t18-,19-,20-,21-,22-,23-,24-,27-,28-/m0/s1.
What are the key properties of (2R)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid?
(2R)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 980.25 g/mol, XLogP of -5.47, 32 rotatable bonds, 17 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 11498987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).