(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide

C37H73N15O7 — CID 10485685

IUPAC(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C
InChIInChI=1S/C37H73N15O7/c1-21(2)20-28(47-23(5)53)34(58)50-25(12-6-8-16-38)32(56)49-27(15-11-19-46-37(43)44)33(57)52-29(22(3)4)35(59)51-26(13-7-9-17-39)31(55)48-24(30(40)54)14-10-18-45-36(41)42/h21-22,24-29H,6-20,38-39H2,1-5H3,(H2,40,54)(H,47,53)(H,48,55)(H,49,56)(H,50,58)(H,51,59)(H,52,57)(H4,41,42,45)(H4,43,44,46)/t24-,25-,26-,27-,28-,29-/m0/s1
InChIKeyGASURSHSMUGTGR-AQRCPPRCSA-N
MW840.09 g/mol
LogP-3.53
Rot. Bonds31

About (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide

(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide (PubChem CID 10485685) has the molecular formula C37H73N15O7 and a molecular weight of 840.09 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
PubChem CID10485685
Molecular FormulaC37H73N15O7
Molecular Weight840.09 g/mol
Exact Mass839.58
IUPAC Name(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C
InChIInChI=1S/C37H73N15O7/c1-21(2)20-28(47-23(5)53)34(58)50-25(12-6-8-16-38)32(56)49-27(15-11-19-46-37(43)44)33(57)52-29(22(3)4)35(59)51-26(13-7-9-17-39)31(55)48-24(30(40)54)14-10-18-45-36(41)42/h21-22,24-29H,6-20,38-39H2,1-5H3,(H2,40,54)(H,47,53)(H,48,55)(H,49,56)(H,50,58)(H,51,59)(H,52,57)(H4,41,42,45)(H4,43,44,46)/t24-,25-,26-,27-,28-,29-/m0/s1
InChIKeyGASURSHSMUGTGR-AQRCPPRCSA-N
XLogP-3.53
TPSA398.53 Ų
H-Bond Donors13
H-Bond Acceptors11
Rotatable Bonds31
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.09
LogP ≤ 5-3.53
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1011

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'}

Analyze (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide?
The IUPAC name of (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide (CID 10485685) is (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide is CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide?
The InChIKey is GASURSHSMUGTGR-AQRCPPRCSA-N. The full InChI is InChI=1S/C37H73N15O7/c1-21(2)20-28(47-23(5)53)34(58)50-25(12-6-8-16-38)32(56)49-27(15-11-19-46-37(43)44)33(57)52-29(22(3)4)35(59)51-26(13-7-9-17-39)31(55)48-24(30(40)54)14-10-18-45-36(41)42/h21-22,24-29H,6-20,38-39H2,1-5H3,(H2,40,54)(H,47,53)(H,48,55)(H,49,56)(H,50,58)(H,51,59)(H,52,57)(H4,41,42,45)(H4,43,44,46)/t24-,25-,26-,27-,28-,29-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide?
(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide has a molecular weight of 840.09 g/mol, XLogP of -3.53, 31 rotatable bonds, 13 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide is sourced from PubChem (CID 10485685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).