methyl (2S)-2-[[(2S,3S)-2-[[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]carbamoylamino]-3-methylpentanoyl]amino]-3-methylbutanoate

C39H67N13O9 — CID 90720101

IUPACmethyl (2S)-2-[[(2S,3S)-2-[[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]carbamoylamino]-3-methylpentanoyl]amino]-3-methylbutanoate
SMILESCC[C@H](C)[C@H](NC(=O)NNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C39H67N13O9/c1-8-24(6)30(34(56)49-29(23(4)5)35(57)60-7)50-38(58)52-51-33(55)27(17-13-19-45-37(42)43)46-32(54)28(20-22(2)3)47-31(53)26(16-12-18-44-36(40)41)48-39(59)61-21-25-14-10-9-11-15-25/h9-11,14-15,22-24,26-30H,8,12-13,16-21H2,1-7H3,(H,46,54)(H,47,53)(H,48,59)(H,49,56)(H,51,55)(H4,40,41,44)(H4,42,43,45)(H2,50,52,58)/t24-,26-,27-,28-,29-,30-/m0/s1
InChIKeyYYANUIWBIFTDRQ-POPCVQDUSA-N
MW862.05 g/mol
LogP-0.54
Rot. Bonds25

About methyl (2S)-2-[[(2S,3S)-2-[[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]carbamoylamino]-3-methylpentanoyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(2S,3S)-2-[[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]carbamoylamino]-3-methylpentanoyl]amino]-3-methylbutanoate (PubChem CID 90720101) has the molecular formula C39H67N13O9 and a molecular weight of 862.05 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S,3S)-2-[[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]carbamoylamino]-3-methylpentanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S,3S)-2-[[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]carbamoylamino]-3-methylpentanoyl]amino]-3-methylbutanoate
PubChem CID90720101
Molecular FormulaC39H67N13O9
Molecular Weight862.05 g/mol
Exact Mass861.52
IUPAC Namemethyl (2S)-2-[[(2S,3S)-2-[[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]carbamoylamino]-3-methylpentanoyl]amino]-3-methylbutanoate
SMILESCC[C@H](C)[C@H](NC(=O)NNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C39H67N13O9/c1-8-24(6)30(34(56)49-29(23(4)5)35(57)60-7)50-38(58)52-51-33(55)27(17-13-19-45-37(42)43)46-32(54)28(20-22(2)3)47-31(53)26(16-12-18-44-36(40)41)48-39(59)61-21-25-14-10-9-11-15-25/h9-11,14-15,22-24,26-30H,8,12-13,16-21H2,1-7H3,(H,46,54)(H,47,53)(H,48,59)(H,49,56)(H,51,55)(H4,40,41,44)(H4,42,43,45)(H2,50,52,58)/t24-,26-,27-,28-,29-,30-/m0/s1
InChIKeyYYANUIWBIFTDRQ-POPCVQDUSA-N
XLogP-0.54
TPSA350.96 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500862.05
LogP ≤ 5-0.54
H-Bond Donors ≤ 511
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[(2S,3S)-2-[[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]carbamoylamino]-3-methylpentanoyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

(4S)-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 12944641
(2S)-5-(diaminomethylideneamino)-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoic acid
CID 7077354
benzyl N-[(2S)-1-[[(2S)-1-[[(4S)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 138480929
methyl (2S,3R)-2-[[(2S,3R)-2-[[3-methoxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoate
CID 10603916
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
CID 10931029
methyl (2S,3S)-3-methyl-2-[[(2S)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-oxohexanoyl]amino]butanoyl]amino]pentanoate
CID 100919556
methyl (2R)-2-[[(2R)-2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoate
CID 42648992
5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid
CID 134256760
(Z,3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxybut-1-ene-1-diazonium
CID 11017854
benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 175756146
methyl (2S)-2-[[(2S,3S)-2-[[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propanoyl]amino]carbamoylamino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 10985562
(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid
CID 44587428

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S,3S)-2-[[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]carbamoylamino]-3-methylpentanoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(2S,3S)-2-[[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]carbamoylamino]-3-methylpentanoyl]amino]-3-methylbutanoate (CID 90720101) is methyl (2S)-2-[[(2S,3S)-2-[[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]carbamoylamino]-3-methylpentanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S,3S)-2-[[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]carbamoylamino]-3-methylpentanoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(2S,3S)-2-[[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]carbamoylamino]-3-methylpentanoyl]amino]-3-methylbutanoate is CC[C@H](C)[C@H](NC(=O)NNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S,3S)-2-[[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]carbamoylamino]-3-methylpentanoyl]amino]-3-methylbutanoate?
The InChIKey is YYANUIWBIFTDRQ-POPCVQDUSA-N. The full InChI is InChI=1S/C39H67N13O9/c1-8-24(6)30(34(56)49-29(23(4)5)35(57)60-7)50-38(58)52-51-33(55)27(17-13-19-45-37(42)43)46-32(54)28(20-22(2)3)47-31(53)26(16-12-18-44-36(40)41)48-39(59)61-21-25-14-10-9-11-15-25/h9-11,14-15,22-24,26-30H,8,12-13,16-21H2,1-7H3,(H,46,54)(H,47,53)(H,48,59)(H,49,56)(H,51,55)(H4,40,41,44)(H4,42,43,45)(H2,50,52,58)/t24-,26-,27-,28-,29-,30-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S,3S)-2-[[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]carbamoylamino]-3-methylpentanoyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(2S,3S)-2-[[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]carbamoylamino]-3-methylpentanoyl]amino]-3-methylbutanoate has a molecular weight of 862.05 g/mol, XLogP of -0.54, 25 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S,3S)-2-[[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]carbamoylamino]-3-methylpentanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 90720101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).