(2S)-2-[[(2S,4R)-4-[6-[3-[2-[2-[3-[[6-[[(3R,5S)-1-(benzenesulfonyl)-5-[[(1S)-1-carboxypropyl]carbamoyl]pyrrolidin-3-yl]amino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]hexanoylamino]-1-benzylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid

C76H108N12O18S — CID 58591984

IUPAC(2S)-2-[[(2S,4R)-4-[6-[3-[2-[2-[3-[[6-[[(3R,5S)-1-(benzenesulfonyl)-5-[[(1S)-1-carboxypropyl]carbamoyl]pyrrolidin-3-yl]amino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]hexanoylamino]-1-benzylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)CCCCCNC(=O)CCOCCOCCOCCC(=O)NCCCCCC(=O)N[C@@H]2C[C@@H](C(=O)N[C@@H](CCNC(=O)[C@H](CC(C)C)N(C)C(=O)Cc3ccc(NC(=O)Nc4ccccc4C)cc3)C(=O)O)N(Cc3ccccc3)C2)CN1S(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C76H108N12O18S/c1-6-60(74(97)98)83-73(96)65-48-58(51-88(65)107(102,103)59-24-13-8-14-25-59)81-69(92)28-16-10-20-37-78-67(90)35-40-105-42-44-106-43-41-104-39-34-66(89)77-36-19-9-15-27-68(91)80-57-47-64(87(50-57)49-55-22-11-7-12-23-55)72(95)84-62(75(99)100)33-38-79-71(94)63(45-52(2)3)86(5)70(93)46-54-29-31-56(32-30-54)82-76(101)85-61-26-18-17-21-53(61)4/h7-8,11-14,17-18,21-26,29-32,52,57-58,60,62-65H,6,9-10,15-16,19-20,27-28,33-51H2,1-5H3,(H,77,89)(H,78,90)(H,79,94)(H,80,91)(H,81,92)(H,83,96)(H,84,95)(H,97,98)(H,99,100)(H2,82,85,101)/t57-,58-,60+,62+,63+,64+,65+/m1/s1
InChIKeyJYALCAHRTVWGLA-CLYVYVJFSA-N
MW1509.83 g/mol
LogP5.00
Rot. Bonds48

About (2S)-2-[[(2S,4R)-4-[6-[3-[2-[2-[3-[[6-[[(3R,5S)-1-(benzenesulfonyl)-5-[[(1S)-1-carboxypropyl]carbamoyl]pyrrolidin-3-yl]amino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]hexanoylamino]-1-benzylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid

(2S)-2-[[(2S,4R)-4-[6-[3-[2-[2-[3-[[6-[[(3R,5S)-1-(benzenesulfonyl)-5-[[(1S)-1-carboxypropyl]carbamoyl]pyrrolidin-3-yl]amino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]hexanoylamino]-1-benzylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid (PubChem CID 58591984) has the molecular formula C76H108N12O18S and a molecular weight of 1509.83 g/mol. Its IUPAC name is (2S)-2-[[(2S,4R)-4-[6-[3-[2-[2-[3-[[6-[[(3R,5S)-1-(benzenesulfonyl)-5-[[(1S)-1-carboxypropyl]carbamoyl]pyrrolidin-3-yl]amino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]hexanoylamino]-1-benzylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,4R)-4-[6-[3-[2-[2-[3-[[6-[[(3R,5S)-1-(benzenesulfonyl)-5-[[(1S)-1-carboxypropyl]carbamoyl]pyrrolidin-3-yl]amino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]hexanoylamino]-1-benzylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid
PubChem CID58591984
Molecular FormulaC76H108N12O18S
Molecular Weight1509.83 g/mol
Exact Mass1508.76
IUPAC Name(2S)-2-[[(2S,4R)-4-[6-[3-[2-[2-[3-[[6-[[(3R,5S)-1-(benzenesulfonyl)-5-[[(1S)-1-carboxypropyl]carbamoyl]pyrrolidin-3-yl]amino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]hexanoylamino]-1-benzylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)CCCCCNC(=O)CCOCCOCCOCCC(=O)NCCCCCC(=O)N[C@@H]2C[C@@H](C(=O)N[C@@H](CCNC(=O)[C@H](CC(C)C)N(C)C(=O)Cc3ccc(NC(=O)Nc4ccccc4C)cc3)C(=O)O)N(Cc3ccccc3)C2)CN1S(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C76H108N12O18S/c1-6-60(74(97)98)83-73(96)65-48-58(51-88(65)107(102,103)59-24-13-8-14-25-59)81-69(92)28-16-10-20-37-78-67(90)35-40-105-42-44-106-43-41-104-39-34-66(89)77-36-19-9-15-27-68(91)80-57-47-64(87(50-57)49-55-22-11-7-12-23-55)72(95)84-62(75(99)100)33-38-79-71(94)63(45-52(2)3)86(5)70(93)46-54-29-31-56(32-30-54)82-76(101)85-61-26-18-17-21-53(61)4/h7-8,11-14,17-18,21-26,29-32,52,57-58,60,62-65H,6,9-10,15-16,19-20,27-28,33-51H2,1-5H3,(H,77,89)(H,78,90)(H,79,94)(H,80,91)(H,81,92)(H,83,96)(H,84,95)(H,97,98)(H,99,100)(H2,82,85,101)/t57-,58-,60+,62+,63+,64+,65+/m1/s1
InChIKeyJYALCAHRTVWGLA-CLYVYVJFSA-N
XLogP5.00
TPSA408.05 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds48
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001509.83
LogP ≤ 55.00
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S,4R)-4-[6-[3-[2-[2-[3-[[6-[[(3R,5S)-1-(benzenesulfonyl)-5-[[(1S)-1-carboxypropyl]carbamoyl]pyrrolidin-3-yl]amino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]hexanoylamino]-1-benzylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,4R)-4-[6-[3-[2-[2-[3-[[6-[[(3R,5S)-1-(benzenesulfonyl)-5-[[(1S)-1-carboxypropyl]carbamoyl]pyrrolidin-3-yl]amino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]hexanoylamino]-1-benzylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid?
The IUPAC name of (2S)-2-[[(2S,4R)-4-[6-[3-[2-[2-[3-[[6-[[(3R,5S)-1-(benzenesulfonyl)-5-[[(1S)-1-carboxypropyl]carbamoyl]pyrrolidin-3-yl]amino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]hexanoylamino]-1-benzylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid (CID 58591984) is (2S)-2-[[(2S,4R)-4-[6-[3-[2-[2-[3-[[6-[[(3R,5S)-1-(benzenesulfonyl)-5-[[(1S)-1-carboxypropyl]carbamoyl]pyrrolidin-3-yl]amino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]hexanoylamino]-1-benzylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,4R)-4-[6-[3-[2-[2-[3-[[6-[[(3R,5S)-1-(benzenesulfonyl)-5-[[(1S)-1-carboxypropyl]carbamoyl]pyrrolidin-3-yl]amino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]hexanoylamino]-1-benzylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-[[(2S,4R)-4-[6-[3-[2-[2-[3-[[6-[[(3R,5S)-1-(benzenesulfonyl)-5-[[(1S)-1-carboxypropyl]carbamoyl]pyrrolidin-3-yl]amino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]hexanoylamino]-1-benzylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid is CC[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)CCCCCNC(=O)CCOCCOCCOCCC(=O)NCCCCCC(=O)N[C@@H]2C[C@@H](C(=O)N[C@@H](CCNC(=O)[C@H](CC(C)C)N(C)C(=O)Cc3ccc(NC(=O)Nc4ccccc4C)cc3)C(=O)O)N(Cc3ccccc3)C2)CN1S(=O)(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,4R)-4-[6-[3-[2-[2-[3-[[6-[[(3R,5S)-1-(benzenesulfonyl)-5-[[(1S)-1-carboxypropyl]carbamoyl]pyrrolidin-3-yl]amino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]hexanoylamino]-1-benzylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid?
The InChIKey is JYALCAHRTVWGLA-CLYVYVJFSA-N. The full InChI is InChI=1S/C76H108N12O18S/c1-6-60(74(97)98)83-73(96)65-48-58(51-88(65)107(102,103)59-24-13-8-14-25-59)81-69(92)28-16-10-20-37-78-67(90)35-40-105-42-44-106-43-41-104-39-34-66(89)77-36-19-9-15-27-68(91)80-57-47-64(87(50-57)49-55-22-11-7-12-23-55)72(95)84-62(75(99)100)33-38-79-71(94)63(45-52(2)3)86(5)70(93)46-54-29-31-56(32-30-54)82-76(101)85-61-26-18-17-21-53(61)4/h7-8,11-14,17-18,21-26,29-32,52,57-58,60,62-65H,6,9-10,15-16,19-20,27-28,33-51H2,1-5H3,(H,77,89)(H,78,90)(H,79,94)(H,80,91)(H,81,92)(H,83,96)(H,84,95)(H,97,98)(H,99,100)(H2,82,85,101)/t57-,58-,60+,62+,63+,64+,65+/m1/s1.
What are the key properties of (2S)-2-[[(2S,4R)-4-[6-[3-[2-[2-[3-[[6-[[(3R,5S)-1-(benzenesulfonyl)-5-[[(1S)-1-carboxypropyl]carbamoyl]pyrrolidin-3-yl]amino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]hexanoylamino]-1-benzylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid?
(2S)-2-[[(2S,4R)-4-[6-[3-[2-[2-[3-[[6-[[(3R,5S)-1-(benzenesulfonyl)-5-[[(1S)-1-carboxypropyl]carbamoyl]pyrrolidin-3-yl]amino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]hexanoylamino]-1-benzylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid has a molecular weight of 1509.83 g/mol, XLogP of 5.00, 48 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,4R)-4-[6-[3-[2-[2-[3-[[6-[[(3R,5S)-1-(benzenesulfonyl)-5-[[(1S)-1-carboxypropyl]carbamoyl]pyrrolidin-3-yl]amino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]hexanoylamino]-1-benzylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid is sourced from PubChem (CID 58591984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).