N'-[4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutyl]-2-(cyclohexanecarbonylamino)-N-[(2S)-1-[[1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide

C49H68N14O8 — CID 139519622

IUPACN'-[4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutyl]-2-(cyclohexanecarbonylamino)-N-[(2S)-1-[[1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide
SMILESCNC(CCNC(=O)CCC(NC(=O)C1CCCCC1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)N[C@H](C=O)CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIInChI=1S/C49H68N14O8/c1-53-37(45(68)61-39(43(50)66)24-32-26-57-36-17-9-8-16-35(32)36)20-22-55-42(65)19-18-38(60-44(67)31-13-6-3-7-14-31)46(69)63-41(25-34-27-54-29-58-34)48(71)62-40(23-30-11-4-2-5-12-30)47(70)59-33(28-64)15-10-21-56-49(51)52/h2,4-5,8-9,11-12,16-17,26-29,31,33,37-41,53,57H,3,6-7,10,13-15,18-25H2,1H3,(H2,50,66)(H,54,58)(H,55,65)(H,59,70)(H,60,67)(H,61,68)(H,62,71)(H,63,69)(H4,51,52,56)/t33-,37?,38?,39-,40?,41-/m0/s1
InChIKeyQNZXJPSIFPPYCT-JECPHYFNSA-N
MW981.17 g/mol
LogP-0.46
Rot. Bonds29

About N'-[4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutyl]-2-(cyclohexanecarbonylamino)-N-[(2S)-1-[[1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide

N'-[4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutyl]-2-(cyclohexanecarbonylamino)-N-[(2S)-1-[[1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide (PubChem CID 139519622) has the molecular formula C49H68N14O8 and a molecular weight of 981.17 g/mol. Its IUPAC name is N'-[4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutyl]-2-(cyclohexanecarbonylamino)-N-[(2S)-1-[[1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide.

Molecular Properties

Compound NameN'-[4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutyl]-2-(cyclohexanecarbonylamino)-N-[(2S)-1-[[1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide
PubChem CID139519622
Molecular FormulaC49H68N14O8
Molecular Weight981.17 g/mol
Exact Mass980.53
IUPAC NameN'-[4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutyl]-2-(cyclohexanecarbonylamino)-N-[(2S)-1-[[1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide
SMILESCNC(CCNC(=O)CCC(NC(=O)C1CCCCC1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)N[C@H](C=O)CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIInChI=1S/C49H68N14O8/c1-53-37(45(68)61-39(43(50)66)24-32-26-57-36-17-9-8-16-35(32)36)20-22-55-42(65)19-18-38(60-44(67)31-13-6-3-7-14-31)46(69)63-41(25-34-27-54-29-58-34)48(71)62-40(23-30-11-4-2-5-12-30)47(70)59-33(28-64)15-10-21-56-49(51)52/h2,4-5,8-9,11-12,16-17,26-29,31,33,37-41,53,57H,3,6-7,10,13-15,18-25H2,1H3,(H2,50,66)(H,54,58)(H,55,65)(H,59,70)(H,60,67)(H,61,68)(H,62,71)(H,63,69)(H4,51,52,56)/t33-,37?,38?,39-,40?,41-/m0/s1
InChIKeyQNZXJPSIFPPYCT-JECPHYFNSA-N
XLogP-0.46
TPSA355.66 Ų
H-Bond Donors12
H-Bond Acceptors11
Rotatable Bonds29
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.17
LogP ≤ 5-0.46
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutyl]-2-(cyclohexanecarbonylamino)-N-[(2S)-1-[[1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide?
The IUPAC name of N'-[4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutyl]-2-(cyclohexanecarbonylamino)-N-[(2S)-1-[[1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide (CID 139519622) is N'-[4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutyl]-2-(cyclohexanecarbonylamino)-N-[(2S)-1-[[1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide.
What is the SMILES notation for N'-[4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutyl]-2-(cyclohexanecarbonylamino)-N-[(2S)-1-[[1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide?
The canonical SMILES for N'-[4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutyl]-2-(cyclohexanecarbonylamino)-N-[(2S)-1-[[1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide is CNC(CCNC(=O)CCC(NC(=O)C1CCCCC1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)N[C@H](C=O)CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O.
What is the InChIKey of N'-[4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutyl]-2-(cyclohexanecarbonylamino)-N-[(2S)-1-[[1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide?
The InChIKey is QNZXJPSIFPPYCT-JECPHYFNSA-N. The full InChI is InChI=1S/C49H68N14O8/c1-53-37(45(68)61-39(43(50)66)24-32-26-57-36-17-9-8-16-35(32)36)20-22-55-42(65)19-18-38(60-44(67)31-13-6-3-7-14-31)46(69)63-41(25-34-27-54-29-58-34)48(71)62-40(23-30-11-4-2-5-12-30)47(70)59-33(28-64)15-10-21-56-49(51)52/h2,4-5,8-9,11-12,16-17,26-29,31,33,37-41,53,57H,3,6-7,10,13-15,18-25H2,1H3,(H2,50,66)(H,54,58)(H,55,65)(H,59,70)(H,60,67)(H,61,68)(H,62,71)(H,63,69)(H4,51,52,56)/t33-,37?,38?,39-,40?,41-/m0/s1.
What are the key properties of N'-[4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutyl]-2-(cyclohexanecarbonylamino)-N-[(2S)-1-[[1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide?
N'-[4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutyl]-2-(cyclohexanecarbonylamino)-N-[(2S)-1-[[1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide has a molecular weight of 981.17 g/mol, XLogP of -0.46, 29 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutyl]-2-(cyclohexanecarbonylamino)-N-[(2S)-1-[[1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide is sourced from PubChem (CID 139519622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).