(3S,6S)-3-carbamoyl-10-(carbamoylamino)-6-[[(2S,4R)-1-[(2S)-5-carboxy-2-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]pentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5-oxodecanoic acid

C54H72N10O14 — CID 163639060

IUPAC(3S,6S)-3-carbamoyl-10-(carbamoylamino)-6-[[(2S,4R)-1-[(2S)-5-carboxy-2-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]pentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5-oxodecanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)C[C@@H](CCCCNC(=O)CCc2cccnc2)C(=O)N[C@@H](CCCC(=O)O)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CCCCNC(N)=O)C(=O)CC(CC(=O)O)C(N)=O)cc1
InChIInChI=1S/C54H72N10O14/c1-33-10-2-3-13-41(33)63-54(78)60-38-20-17-34(18-21-38)26-39(65)27-36(12-4-6-24-58-46(68)22-19-35-11-9-23-57-31-35)50(74)62-43(15-8-16-47(69)70)52(76)64-32-40(66)30-44(64)51(75)61-42(14-5-7-25-59-53(56)77)45(67)28-37(49(55)73)29-48(71)72/h2-3,9-11,13,17-18,20-21,23,31,36-37,40,42-44,66H,4-8,12,14-16,19,22,24-30,32H2,1H3,(H2,55,73)(H,58,68)(H,61,75)(H,62,74)(H,69,70)(H,71,72)(H3,56,59,77)(H2,60,63,78)/t36-,37?,40-,42+,43+,44+/m1/s1
InChIKeyMUBRLMPSXGZUFL-MADKAWMISA-N
MW1085.23 g/mol
LogP2.63
Rot. Bonds34

About (3S,6S)-3-carbamoyl-10-(carbamoylamino)-6-[[(2S,4R)-1-[(2S)-5-carboxy-2-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]pentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5-oxodecanoic acid

(3S,6S)-3-carbamoyl-10-(carbamoylamino)-6-[[(2S,4R)-1-[(2S)-5-carboxy-2-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]pentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5-oxodecanoic acid (PubChem CID 163639060) has the molecular formula C54H72N10O14 and a molecular weight of 1085.23 g/mol. Its IUPAC name is (3S,6S)-3-carbamoyl-10-(carbamoylamino)-6-[[(2S,4R)-1-[(2S)-5-carboxy-2-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]pentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5-oxodecanoic acid.

Molecular Properties

Compound Name(3S,6S)-3-carbamoyl-10-(carbamoylamino)-6-[[(2S,4R)-1-[(2S)-5-carboxy-2-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]pentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5-oxodecanoic acid
PubChem CID163639060
Molecular FormulaC54H72N10O14
Molecular Weight1085.23 g/mol
Exact Mass1084.52
IUPAC Name(3S,6S)-3-carbamoyl-10-(carbamoylamino)-6-[[(2S,4R)-1-[(2S)-5-carboxy-2-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]pentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5-oxodecanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)C[C@@H](CCCCNC(=O)CCc2cccnc2)C(=O)N[C@@H](CCCC(=O)O)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CCCCNC(N)=O)C(=O)CC(CC(=O)O)C(N)=O)cc1
InChIInChI=1S/C54H72N10O14/c1-33-10-2-3-13-41(33)63-54(78)60-38-20-17-34(18-21-38)26-39(65)27-36(12-4-6-24-58-46(68)22-19-35-11-9-23-57-31-35)50(74)62-43(15-8-16-47(69)70)52(76)64-32-40(66)30-44(64)51(75)61-42(14-5-7-25-59-53(56)77)45(67)28-37(49(55)73)29-48(71)72/h2-3,9-11,13,17-18,20-21,23,31,36-37,40,42-44,66H,4-8,12,14-16,19,22,24-30,32H2,1H3,(H2,55,73)(H,58,68)(H,61,75)(H,62,74)(H,69,70)(H,71,72)(H3,56,59,77)(H2,60,63,78)/t36-,37?,40-,42+,43+,44+/m1/s1
InChIKeyMUBRLMPSXGZUFL-MADKAWMISA-N
XLogP2.63
TPSA388.81 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds34
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.23
LogP ≤ 52.63
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (3S,6S)-3-carbamoyl-10-(carbamoylamino)-6-[[(2S,4R)-1-[(2S)-5-carboxy-2-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]pentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5-oxodecanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-carbamoyl-10-(carbamoylamino)-6-[[(2S,4R)-1-[(2S)-5-carboxy-2-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]pentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5-oxodecanoic acid?
The IUPAC name of (3S,6S)-3-carbamoyl-10-(carbamoylamino)-6-[[(2S,4R)-1-[(2S)-5-carboxy-2-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]pentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5-oxodecanoic acid (CID 163639060) is (3S,6S)-3-carbamoyl-10-(carbamoylamino)-6-[[(2S,4R)-1-[(2S)-5-carboxy-2-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]pentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5-oxodecanoic acid.
What is the SMILES notation for (3S,6S)-3-carbamoyl-10-(carbamoylamino)-6-[[(2S,4R)-1-[(2S)-5-carboxy-2-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]pentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5-oxodecanoic acid?
The canonical SMILES for (3S,6S)-3-carbamoyl-10-(carbamoylamino)-6-[[(2S,4R)-1-[(2S)-5-carboxy-2-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]pentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5-oxodecanoic acid is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)C[C@@H](CCCCNC(=O)CCc2cccnc2)C(=O)N[C@@H](CCCC(=O)O)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CCCCNC(N)=O)C(=O)CC(CC(=O)O)C(N)=O)cc1.
What is the InChIKey of (3S,6S)-3-carbamoyl-10-(carbamoylamino)-6-[[(2S,4R)-1-[(2S)-5-carboxy-2-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]pentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5-oxodecanoic acid?
The InChIKey is MUBRLMPSXGZUFL-MADKAWMISA-N. The full InChI is InChI=1S/C54H72N10O14/c1-33-10-2-3-13-41(33)63-54(78)60-38-20-17-34(18-21-38)26-39(65)27-36(12-4-6-24-58-46(68)22-19-35-11-9-23-57-31-35)50(74)62-43(15-8-16-47(69)70)52(76)64-32-40(66)30-44(64)51(75)61-42(14-5-7-25-59-53(56)77)45(67)28-37(49(55)73)29-48(71)72/h2-3,9-11,13,17-18,20-21,23,31,36-37,40,42-44,66H,4-8,12,14-16,19,22,24-30,32H2,1H3,(H2,55,73)(H,58,68)(H,61,75)(H,62,74)(H,69,70)(H,71,72)(H3,56,59,77)(H2,60,63,78)/t36-,37?,40-,42+,43+,44+/m1/s1.
What are the key properties of (3S,6S)-3-carbamoyl-10-(carbamoylamino)-6-[[(2S,4R)-1-[(2S)-5-carboxy-2-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]pentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5-oxodecanoic acid?
(3S,6S)-3-carbamoyl-10-(carbamoylamino)-6-[[(2S,4R)-1-[(2S)-5-carboxy-2-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]pentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5-oxodecanoic acid has a molecular weight of 1085.23 g/mol, XLogP of 2.63, 34 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-carbamoyl-10-(carbamoylamino)-6-[[(2S,4R)-1-[(2S)-5-carboxy-2-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]pentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5-oxodecanoic acid is sourced from PubChem (CID 163639060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).