benzyl (4S)-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]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

C56H73N9O11 — CID 14991667

IUPACbenzyl (4S)-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]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-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](CCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C56H73N9O11/c1-6-7-23-41(48(57)67)60-52(71)45-25-16-29-64(45)54(73)46-26-17-30-65(46)53(72)44(31-36-18-10-8-11-19-36)62-51(70)43(32-38-33-58-40-24-15-14-22-39(38)40)61-49(68)35(2)59-50(69)42(63-55(74)76-56(3,4)5)27-28-47(66)75-34-37-20-12-9-13-21-37/h8-15,18-22,24,33,35,41-46,58H,6-7,16-17,23,25-32,34H2,1-5H3,(H2,57,67)(H,59,69)(H,60,71)(H,61,68)(H,62,70)(H,63,74)/t35-,41-,42-,43+,44-,45-,46+/m0/s1
InChIKeyNEWKSZFPRSBXFH-NKHRFLSISA-N
MW1048.25 g/mol
LogP3.99
Rot. Bonds24

About benzyl (4S)-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]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

benzyl (4S)-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]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (PubChem CID 14991667) has the molecular formula C56H73N9O11 and a molecular weight of 1048.25 g/mol. Its IUPAC name is benzyl (4S)-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]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl (4S)-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]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
PubChem CID14991667
Molecular FormulaC56H73N9O11
Molecular Weight1048.25 g/mol
Exact Mass1047.54
IUPAC Namebenzyl (4S)-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]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-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](CCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C56H73N9O11/c1-6-7-23-41(48(57)67)60-52(71)45-25-16-29-64(45)54(73)46-26-17-30-65(46)53(72)44(31-36-18-10-8-11-19-36)62-51(70)43(32-38-33-58-40-24-15-14-22-39(38)40)61-49(68)35(2)59-50(69)42(63-55(74)76-56(3,4)5)27-28-47(66)75-34-37-20-12-9-13-21-37/h8-15,18-22,24,33,35,41-46,58H,6-7,16-17,23,25-32,34H2,1-5H3,(H2,57,67)(H,59,69)(H,60,71)(H,61,68)(H,62,70)(H,63,74)/t35-,41-,42-,43+,44-,45-,46+/m0/s1
InChIKeyNEWKSZFPRSBXFH-NKHRFLSISA-N
XLogP3.99
TPSA280.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001048.25
LogP ≤ 53.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze benzyl (4S)-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]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-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]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The IUPAC name of benzyl (4S)-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]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (CID 14991667) is benzyl (4S)-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]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.
What is the SMILES notation for benzyl (4S)-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]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The canonical SMILES for benzyl (4S)-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]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-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](CCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(N)=O.
What is the InChIKey of benzyl (4S)-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]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The InChIKey is NEWKSZFPRSBXFH-NKHRFLSISA-N. The full InChI is InChI=1S/C56H73N9O11/c1-6-7-23-41(48(57)67)60-52(71)45-25-16-29-64(45)54(73)46-26-17-30-65(46)53(72)44(31-36-18-10-8-11-19-36)62-51(70)43(32-38-33-58-40-24-15-14-22-39(38)40)61-49(68)35(2)59-50(69)42(63-55(74)76-56(3,4)5)27-28-47(66)75-34-37-20-12-9-13-21-37/h8-15,18-22,24,33,35,41-46,58H,6-7,16-17,23,25-32,34H2,1-5H3,(H2,57,67)(H,59,69)(H,60,71)(H,61,68)(H,62,70)(H,63,74)/t35-,41-,42-,43+,44-,45-,46+/m0/s1.
What are the key properties of benzyl (4S)-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]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
benzyl (4S)-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]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate has a molecular weight of 1048.25 g/mol, XLogP of 3.99, 24 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-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]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is sourced from PubChem (CID 14991667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).