(4S)-N-[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide

C49H63FN10O9 — CID 73347136

IUPAC(4S)-N-[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide
SMILESCC(C)CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC(=O)NC(=O)N1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C49H63FN10O9/c1-29(2)17-22-34(43(63)56-38(27-32-18-20-33(50)21-19-32)45(65)55-36(42(52)62)25-30-11-5-3-6-12-30)53-47(67)40-16-10-24-60(40)48(68)35(15-9-23-51)54-44(64)37(26-31-13-7-4-8-14-31)57-46(66)39-28-41(61)59-49(69)58-39/h3-8,11-14,18-21,29,34-40H,9-10,15-17,22-28,51H2,1-2H3,(H2,52,62)(H,53,67)(H,54,64)(H,55,65)(H,56,63)(H,57,66)(H2,58,59,61,69)/t34-,35-,36+,37-,38-,39-,40-/m0/s1
InChIKeyHXKFHHNEFCZKPG-VEKZNEBUSA-N
MW955.10 g/mol
LogP0.53
Rot. Bonds24

About (4S)-N-[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide

(4S)-N-[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide (PubChem CID 73347136) has the molecular formula C49H63FN10O9 and a molecular weight of 955.10 g/mol. Its IUPAC name is (4S)-N-[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide
PubChem CID73347136
Molecular FormulaC49H63FN10O9
Molecular Weight955.10 g/mol
Exact Mass954.48
IUPAC Name(4S)-N-[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide
SMILESCC(C)CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC(=O)NC(=O)N1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C49H63FN10O9/c1-29(2)17-22-34(43(63)56-38(27-32-18-20-33(50)21-19-32)45(65)55-36(42(52)62)25-30-11-5-3-6-12-30)53-47(67)40-16-10-24-60(40)48(68)35(15-9-23-51)54-44(64)37(26-31-13-7-4-8-14-31)57-46(66)39-28-41(61)59-49(69)58-39/h3-8,11-14,18-21,29,34-40H,9-10,15-17,22-28,51H2,1-2H3,(H2,52,62)(H,53,67)(H,54,64)(H,55,65)(H,56,63)(H,57,66)(H2,58,59,61,69)/t34-,35-,36+,37-,38-,39-,40-/m0/s1
InChIKeyHXKFHHNEFCZKPG-VEKZNEBUSA-N
XLogP0.53
TPSA293.12 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.10
LogP ≤ 50.53
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Analyze (4S)-N-[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide?
The IUPAC name of (4S)-N-[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide (CID 73347136) is (4S)-N-[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide.
What is the SMILES notation for (4S)-N-[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide?
The canonical SMILES for (4S)-N-[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide is CC(C)CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC(=O)NC(=O)N1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of (4S)-N-[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide?
The InChIKey is HXKFHHNEFCZKPG-VEKZNEBUSA-N. The full InChI is InChI=1S/C49H63FN10O9/c1-29(2)17-22-34(43(63)56-38(27-32-18-20-33(50)21-19-32)45(65)55-36(42(52)62)25-30-11-5-3-6-12-30)53-47(67)40-16-10-24-60(40)48(68)35(15-9-23-51)54-44(64)37(26-31-13-7-4-8-14-31)57-46(66)39-28-41(61)59-49(69)58-39/h3-8,11-14,18-21,29,34-40H,9-10,15-17,22-28,51H2,1-2H3,(H2,52,62)(H,53,67)(H,54,64)(H,55,65)(H,56,63)(H,57,66)(H2,58,59,61,69)/t34-,35-,36+,37-,38-,39-,40-/m0/s1.
What are the key properties of (4S)-N-[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide?
(4S)-N-[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide has a molecular weight of 955.10 g/mol, XLogP of 0.53, 24 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 73347136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).