benzyl (4R)-4-amino-5-[[(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-oxopentanoate

C51H65N9O9 — CID 14991668

IUPACbenzyl (4R)-4-amino-5-[[(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-oxopentanoate
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](N)CCC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C51H65N9O9/c1-3-4-20-39(45(53)62)56-49(66)42-22-13-26-59(42)51(68)43-23-14-27-60(43)50(67)41(28-33-15-7-5-8-16-33)58-48(65)40(29-35-30-54-38-21-12-11-19-36(35)38)57-46(63)32(2)55-47(64)37(52)24-25-44(61)69-31-34-17-9-6-10-18-34/h5-12,15-19,21,30,32,37,39-43,54H,3-4,13-14,20,22-29,31,52H2,1-2H3,(H2,53,62)(H,55,64)(H,56,66)(H,57,63)(H,58,65)/t32-,37+,39-,40+,41-,42-,43+/m0/s1
InChIKeyHQXYCDLLHZQMSJ-OVNTZRKFSA-N
MW948.13 g/mol
LogP2.42
Rot. Bonds23

About benzyl (4R)-4-amino-5-[[(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-oxopentanoate

benzyl (4R)-4-amino-5-[[(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-oxopentanoate (PubChem CID 14991668) has the molecular formula C51H65N9O9 and a molecular weight of 948.13 g/mol. Its IUPAC name is benzyl (4R)-4-amino-5-[[(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-oxopentanoate.

Molecular Properties

Compound Namebenzyl (4R)-4-amino-5-[[(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-oxopentanoate
PubChem CID14991668
Molecular FormulaC51H65N9O9
Molecular Weight948.13 g/mol
Exact Mass947.49
IUPAC Namebenzyl (4R)-4-amino-5-[[(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-oxopentanoate
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](N)CCC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C51H65N9O9/c1-3-4-20-39(45(53)62)56-49(66)42-22-13-26-59(42)51(68)43-23-14-27-60(43)50(67)41(28-33-15-7-5-8-16-33)58-48(65)40(29-35-30-54-38-21-12-11-19-36(35)38)57-46(63)32(2)55-47(64)37(52)24-25-44(61)69-31-34-17-9-6-10-18-34/h5-12,15-19,21,30,32,37,39-43,54H,3-4,13-14,20,22-29,31,52H2,1-2H3,(H2,53,62)(H,55,64)(H,56,66)(H,57,63)(H,58,65)/t32-,37+,39-,40+,41-,42-,43+/m0/s1
InChIKeyHQXYCDLLHZQMSJ-OVNTZRKFSA-N
XLogP2.42
TPSA268.22 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.13
LogP ≤ 52.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze benzyl (4R)-4-amino-5-[[(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-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-4-amino-5-[[(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-oxopentanoate?
The IUPAC name of benzyl (4R)-4-amino-5-[[(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-oxopentanoate (CID 14991668) is benzyl (4R)-4-amino-5-[[(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-oxopentanoate.
What is the SMILES notation for benzyl (4R)-4-amino-5-[[(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-oxopentanoate?
The canonical SMILES for benzyl (4R)-4-amino-5-[[(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-oxopentanoate 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](N)CCC(=O)OCc1ccccc1)C(N)=O.
What is the InChIKey of benzyl (4R)-4-amino-5-[[(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-oxopentanoate?
The InChIKey is HQXYCDLLHZQMSJ-OVNTZRKFSA-N. The full InChI is InChI=1S/C51H65N9O9/c1-3-4-20-39(45(53)62)56-49(66)42-22-13-26-59(42)51(68)43-23-14-27-60(43)50(67)41(28-33-15-7-5-8-16-33)58-48(65)40(29-35-30-54-38-21-12-11-19-36(35)38)57-46(63)32(2)55-47(64)37(52)24-25-44(61)69-31-34-17-9-6-10-18-34/h5-12,15-19,21,30,32,37,39-43,54H,3-4,13-14,20,22-29,31,52H2,1-2H3,(H2,53,62)(H,55,64)(H,56,66)(H,57,63)(H,58,65)/t32-,37+,39-,40+,41-,42-,43+/m0/s1.
What are the key properties of benzyl (4R)-4-amino-5-[[(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-oxopentanoate?
benzyl (4R)-4-amino-5-[[(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-oxopentanoate has a molecular weight of 948.13 g/mol, XLogP of 2.42, 23 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-4-amino-5-[[(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-oxopentanoate is sourced from PubChem (CID 14991668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).