(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-4-methylpentanoyl]amino]pentanediamide

C52H95N19O10 — CID 122183660

IUPAC(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-4-methylpentanoyl]amino]pentanediamide
SMILESCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CCCN=C(N)N)[C@@H](C)CC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(CC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIInChI=1S/C52H95N19O10/c1-11-29(7)40(71-47(79)37(23-30-25-60-26-63-30)67-42(74)31(53)15-13-19-61-50(56)57)49(81)69-36(22-28(5)6)45(77)64-32(12-2)43(75)66-34(16-14-20-62-51(58)59)44(76)70-38(24-52(8,9)10)48(80)68-35(21-27(3)4)46(78)65-33(41(55)73)17-18-39(54)72/h25-29,31-38,40H,11-24,53H2,1-10H3,(H2,54,72)(H2,55,73)(H,60,63)(H,64,77)(H,65,78)(H,66,75)(H,67,74)(H,68,80)(H,69,81)(H,70,76)(H,71,79)(H4,56,57,61)(H4,58,59,62)/t29-,31-,32?,33-,34-,35-,36-,37-,38?,40-/m0/s1
InChIKeyHNKBXEHTTAMECX-RRCJRZLZSA-N
MW1146.45 g/mol
LogP-3.00
Rot. Bonds38

About (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-4-methylpentanoyl]amino]pentanediamide

(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-4-methylpentanoyl]amino]pentanediamide (PubChem CID 122183660) has the molecular formula C52H95N19O10 and a molecular weight of 1146.45 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-4-methylpentanoyl]amino]pentanediamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-4-methylpentanoyl]amino]pentanediamide
PubChem CID122183660
Molecular FormulaC52H95N19O10
Molecular Weight1146.45 g/mol
Exact Mass1145.75
IUPAC Name(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-4-methylpentanoyl]amino]pentanediamide
SMILESCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CCCN=C(N)N)[C@@H](C)CC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(CC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIInChI=1S/C52H95N19O10/c1-11-29(7)40(71-47(79)37(23-30-25-60-26-63-30)67-42(74)31(53)15-13-19-61-50(56)57)49(81)69-36(22-28(5)6)45(77)64-32(12-2)43(75)66-34(16-14-20-62-51(58)59)44(76)70-38(24-52(8,9)10)48(80)68-35(21-27(3)4)46(78)65-33(41(55)73)17-18-39(54)72/h25-29,31-38,40H,11-24,53H2,1-10H3,(H2,54,72)(H2,55,73)(H,60,63)(H,64,77)(H,65,78)(H,66,75)(H,67,74)(H,68,80)(H,69,81)(H,70,76)(H,71,79)(H4,56,57,61)(H4,58,59,62)/t29-,31-,32?,33-,34-,35-,36-,37-,38?,40-/m0/s1
InChIKeyHNKBXEHTTAMECX-RRCJRZLZSA-N
XLogP-3.00
TPSA502.48 Ų
H-Bond Donors16
H-Bond Acceptors14
Rotatable Bonds38
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001146.45
LogP ≤ 5-3.00
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1014

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-[[2-[[(2S)-2-[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-4-methylpentanoyl]amino]pentanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-4-methylpentanoyl]amino]pentanediamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-4-methylpentanoyl]amino]pentanediamide (CID 122183660) is (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-4-methylpentanoyl]amino]pentanediamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-4-methylpentanoyl]amino]pentanediamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-4-methylpentanoyl]amino]pentanediamide is CCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CCCN=C(N)N)[C@@H](C)CC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(CC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(N)=O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-4-methylpentanoyl]amino]pentanediamide?
The InChIKey is HNKBXEHTTAMECX-RRCJRZLZSA-N. The full InChI is InChI=1S/C52H95N19O10/c1-11-29(7)40(71-47(79)37(23-30-25-60-26-63-30)67-42(74)31(53)15-13-19-61-50(56)57)49(81)69-36(22-28(5)6)45(77)64-32(12-2)43(75)66-34(16-14-20-62-51(58)59)44(76)70-38(24-52(8,9)10)48(80)68-35(21-27(3)4)46(78)65-33(41(55)73)17-18-39(54)72/h25-29,31-38,40H,11-24,53H2,1-10H3,(H2,54,72)(H2,55,73)(H,60,63)(H,64,77)(H,65,78)(H,66,75)(H,67,74)(H,68,80)(H,69,81)(H,70,76)(H,71,79)(H4,56,57,61)(H4,58,59,62)/t29-,31-,32?,33-,34-,35-,36-,37-,38?,40-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-4-methylpentanoyl]amino]pentanediamide?
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-4-methylpentanoyl]amino]pentanediamide has a molecular weight of 1146.45 g/mol, XLogP of -3.00, 38 rotatable bonds, 16 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-4-methylpentanoyl]amino]pentanediamide is sourced from PubChem (CID 122183660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).