benzyl N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2R)-2-[(2S)-2-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate

C53H70N12O9 — CID 14991675

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2R)-2-[(2S)-2-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
SMILESCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C53H70N12O9/c1-3-4-21-39(45(54)66)60-49(70)43-24-14-27-64(43)51(72)44-25-15-28-65(44)50(71)42(29-34-16-7-5-8-17-34)62-48(69)41(30-36-31-58-38-22-12-11-20-37(36)38)61-46(67)33(2)59-47(68)40(23-13-26-57-52(55)56)63-53(73)74-32-35-18-9-6-10-19-35/h5-12,16-20,22,31,33,39-44,58H,3-4,13-15,21,23-30,32H2,1-2H3,(H2,54,66)(H,59,68)(H,60,70)(H,61,67)(H,62,69)(H,63,73)(H4,55,56,57)/t33-,39-,40-,41+,42-,43-,44+/m0/s1
InChIKeyUXDRLGZVDXJVDB-SKXPKRNXSA-N
MW1019.22 g/mol
LogP1.92
Rot. Bonds25

About benzyl N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2R)-2-[(2S)-2-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2R)-2-[(2S)-2-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate (PubChem CID 14991675) has the molecular formula C53H70N12O9 and a molecular weight of 1019.22 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2R)-2-[(2S)-2-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2R)-2-[(2S)-2-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
PubChem CID14991675
Molecular FormulaC53H70N12O9
Molecular Weight1019.22 g/mol
Exact Mass1018.54
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2R)-2-[(2S)-2-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
SMILESCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C53H70N12O9/c1-3-4-21-39(45(54)66)60-49(70)43-24-14-27-64(43)51(72)44-25-15-28-65(44)50(71)42(29-34-16-7-5-8-17-34)62-48(69)41(30-36-31-58-38-22-12-11-20-37(36)38)61-46(67)33(2)59-47(68)40(23-13-26-57-52(55)56)63-53(73)74-32-35-18-9-6-10-19-35/h5-12,16-20,22,31,33,39-44,58H,3-4,13-15,21,23-30,32H2,1-2H3,(H2,54,66)(H,59,68)(H,60,70)(H,61,67)(H,62,69)(H,63,73)(H4,55,56,57)/t33-,39-,40-,41+,42-,43-,44+/m0/s1
InChIKeyUXDRLGZVDXJVDB-SKXPKRNXSA-N
XLogP1.92
TPSA318.63 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.22
LogP ≤ 51.92
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

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 benzyl N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2R)-2-[(2S)-2-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2R)-2-[(2S)-2-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2R)-2-[(2S)-2-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate (CID 14991675) is benzyl N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2R)-2-[(2S)-2-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2R)-2-[(2S)-2-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2R)-2-[(2S)-2-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate is CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)C(N)=O.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2R)-2-[(2S)-2-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?
The InChIKey is UXDRLGZVDXJVDB-SKXPKRNXSA-N. The full InChI is InChI=1S/C53H70N12O9/c1-3-4-21-39(45(54)66)60-49(70)43-24-14-27-64(43)51(72)44-25-15-28-65(44)50(71)42(29-34-16-7-5-8-17-34)62-48(69)41(30-36-31-58-38-22-12-11-20-37(36)38)61-46(67)33(2)59-47(68)40(23-13-26-57-52(55)56)63-53(73)74-32-35-18-9-6-10-19-35/h5-12,16-20,22,31,33,39-44,58H,3-4,13-15,21,23-30,32H2,1-2H3,(H2,54,66)(H,59,68)(H,60,70)(H,61,67)(H,62,69)(H,63,73)(H4,55,56,57)/t33-,39-,40-,41+,42-,43-,44+/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2R)-2-[(2S)-2-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2R)-2-[(2S)-2-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate has a molecular weight of 1019.22 g/mol, XLogP of 1.92, 25 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2R)-2-[(2S)-2-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 14991675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).