(4S)-4-[[(2R,5S)-5-acetamido-6-(1H-imidazol-5-yl)-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-5-[(2S)-2-[[(4R)-5-[[(2S,5R)-5-[(2S)-2-[(3R)-3-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoyl]pyrrolidine-1-carbonyl]-1-(1H-indol-3-yl)-7-methyl-3-oxooctan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

C69H96N14O16 — CID 59615600

IUPAC(4S)-4-[[(2R,5S)-5-acetamido-6-(1H-imidazol-5-yl)-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-5-[(2S)-2-[[(4R)-5-[[(2S,5R)-5-[(2S)-2-[(3R)-3-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoyl]pyrrolidine-1-carbonyl]-1-(1H-indol-3-yl)-7-methyl-3-oxooctan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
SMILESCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)C[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)C[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C69H96N14O16/c1-38(2)22-42(64(94)80-54(35-84)69(99)82-20-10-15-56(82)62(70)92)28-60(89)55-14-9-19-81(55)67(97)44(23-39(3)4)29-59(88)52(26-45-31-73-50-13-8-7-12-49(45)50)79-63(93)40(5)24-48(86)34-74-66(96)57-16-11-21-83(57)68(98)51(17-18-61(90)91)78-65(95)43(25-46-32-71-36-75-46)27-58(87)53(77-41(6)85)30-47-33-72-37-76-47/h7-8,12-13,31-33,36-40,42-44,51-57,73,84H,9-11,14-30,34-35H2,1-6H3,(H2,70,92)(H,71,75)(H,72,76)(H,74,96)(H,77,85)(H,78,95)(H,79,93)(H,80,94)(H,90,91)/t40-,42-,43-,44-,51+,52+,53+,54+,55+,56+,57+/m1/s1
InChIKeyVUDPQLBLHZKBSK-QNIIIEJOSA-N
MW1377.61 g/mol
LogP1.45
Rot. Bonds39

About (4S)-4-[[(2R,5S)-5-acetamido-6-(1H-imidazol-5-yl)-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-5-[(2S)-2-[[(4R)-5-[[(2S,5R)-5-[(2S)-2-[(3R)-3-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoyl]pyrrolidine-1-carbonyl]-1-(1H-indol-3-yl)-7-methyl-3-oxooctan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

(4S)-4-[[(2R,5S)-5-acetamido-6-(1H-imidazol-5-yl)-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-5-[(2S)-2-[[(4R)-5-[[(2S,5R)-5-[(2S)-2-[(3R)-3-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoyl]pyrrolidine-1-carbonyl]-1-(1H-indol-3-yl)-7-methyl-3-oxooctan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (PubChem CID 59615600) has the molecular formula C69H96N14O16 and a molecular weight of 1377.61 g/mol. Its IUPAC name is (4S)-4-[[(2R,5S)-5-acetamido-6-(1H-imidazol-5-yl)-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-5-[(2S)-2-[[(4R)-5-[[(2S,5R)-5-[(2S)-2-[(3R)-3-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoyl]pyrrolidine-1-carbonyl]-1-(1H-indol-3-yl)-7-methyl-3-oxooctan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2R,5S)-5-acetamido-6-(1H-imidazol-5-yl)-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-5-[(2S)-2-[[(4R)-5-[[(2S,5R)-5-[(2S)-2-[(3R)-3-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoyl]pyrrolidine-1-carbonyl]-1-(1H-indol-3-yl)-7-methyl-3-oxooctan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
PubChem CID59615600
Molecular FormulaC69H96N14O16
Molecular Weight1377.61 g/mol
Exact Mass1376.71
IUPAC Name(4S)-4-[[(2R,5S)-5-acetamido-6-(1H-imidazol-5-yl)-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-5-[(2S)-2-[[(4R)-5-[[(2S,5R)-5-[(2S)-2-[(3R)-3-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoyl]pyrrolidine-1-carbonyl]-1-(1H-indol-3-yl)-7-methyl-3-oxooctan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
SMILESCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)C[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)C[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C69H96N14O16/c1-38(2)22-42(64(94)80-54(35-84)69(99)82-20-10-15-56(82)62(70)92)28-60(89)55-14-9-19-81(55)67(97)44(23-39(3)4)29-59(88)52(26-45-31-73-50-13-8-7-12-49(45)50)79-63(93)40(5)24-48(86)34-74-66(96)57-16-11-21-83(57)68(98)51(17-18-61(90)91)78-65(95)43(25-46-32-71-36-75-46)27-58(87)53(77-41(6)85)30-47-33-72-37-76-47/h7-8,12-13,31-33,36-40,42-44,51-57,73,84H,9-11,14-30,34-35H2,1-6H3,(H2,70,92)(H,71,75)(H,72,76)(H,74,96)(H,77,85)(H,78,95)(H,79,93)(H,80,94)(H,90,91)/t40-,42-,43-,44-,51+,52+,53+,54+,55+,56+,57+/m1/s1
InChIKeyVUDPQLBLHZKBSK-QNIIIEJOSA-N
XLogP1.45
TPSA448.48 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds39
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001377.61
LogP ≤ 51.45
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Analyze (4S)-4-[[(2R,5S)-5-acetamido-6-(1H-imidazol-5-yl)-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-5-[(2S)-2-[[(4R)-5-[[(2S,5R)-5-[(2S)-2-[(3R)-3-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoyl]pyrrolidine-1-carbonyl]-1-(1H-indol-3-yl)-7-methyl-3-oxooctan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2R,5S)-5-acetamido-6-(1H-imidazol-5-yl)-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-5-[(2S)-2-[[(4R)-5-[[(2S,5R)-5-[(2S)-2-[(3R)-3-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoyl]pyrrolidine-1-carbonyl]-1-(1H-indol-3-yl)-7-methyl-3-oxooctan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2R,5S)-5-acetamido-6-(1H-imidazol-5-yl)-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-5-[(2S)-2-[[(4R)-5-[[(2S,5R)-5-[(2S)-2-[(3R)-3-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoyl]pyrrolidine-1-carbonyl]-1-(1H-indol-3-yl)-7-methyl-3-oxooctan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (CID 59615600) is (4S)-4-[[(2R,5S)-5-acetamido-6-(1H-imidazol-5-yl)-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-5-[(2S)-2-[[(4R)-5-[[(2S,5R)-5-[(2S)-2-[(3R)-3-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoyl]pyrrolidine-1-carbonyl]-1-(1H-indol-3-yl)-7-methyl-3-oxooctan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2R,5S)-5-acetamido-6-(1H-imidazol-5-yl)-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-5-[(2S)-2-[[(4R)-5-[[(2S,5R)-5-[(2S)-2-[(3R)-3-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoyl]pyrrolidine-1-carbonyl]-1-(1H-indol-3-yl)-7-methyl-3-oxooctan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2R,5S)-5-acetamido-6-(1H-imidazol-5-yl)-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-5-[(2S)-2-[[(4R)-5-[[(2S,5R)-5-[(2S)-2-[(3R)-3-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoyl]pyrrolidine-1-carbonyl]-1-(1H-indol-3-yl)-7-methyl-3-oxooctan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)C[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)C[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O.
What is the InChIKey of (4S)-4-[[(2R,5S)-5-acetamido-6-(1H-imidazol-5-yl)-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-5-[(2S)-2-[[(4R)-5-[[(2S,5R)-5-[(2S)-2-[(3R)-3-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoyl]pyrrolidine-1-carbonyl]-1-(1H-indol-3-yl)-7-methyl-3-oxooctan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
The InChIKey is VUDPQLBLHZKBSK-QNIIIEJOSA-N. The full InChI is InChI=1S/C69H96N14O16/c1-38(2)22-42(64(94)80-54(35-84)69(99)82-20-10-15-56(82)62(70)92)28-60(89)55-14-9-19-81(55)67(97)44(23-39(3)4)29-59(88)52(26-45-31-73-50-13-8-7-12-49(45)50)79-63(93)40(5)24-48(86)34-74-66(96)57-16-11-21-83(57)68(98)51(17-18-61(90)91)78-65(95)43(25-46-32-71-36-75-46)27-58(87)53(77-41(6)85)30-47-33-72-37-76-47/h7-8,12-13,31-33,36-40,42-44,51-57,73,84H,9-11,14-30,34-35H2,1-6H3,(H2,70,92)(H,71,75)(H,72,76)(H,74,96)(H,77,85)(H,78,95)(H,79,93)(H,80,94)(H,90,91)/t40-,42-,43-,44-,51+,52+,53+,54+,55+,56+,57+/m1/s1.
What are the key properties of (4S)-4-[[(2R,5S)-5-acetamido-6-(1H-imidazol-5-yl)-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-5-[(2S)-2-[[(4R)-5-[[(2S,5R)-5-[(2S)-2-[(3R)-3-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoyl]pyrrolidine-1-carbonyl]-1-(1H-indol-3-yl)-7-methyl-3-oxooctan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
(4S)-4-[[(2R,5S)-5-acetamido-6-(1H-imidazol-5-yl)-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-5-[(2S)-2-[[(4R)-5-[[(2S,5R)-5-[(2S)-2-[(3R)-3-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoyl]pyrrolidine-1-carbonyl]-1-(1H-indol-3-yl)-7-methyl-3-oxooctan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid has a molecular weight of 1377.61 g/mol, XLogP of 1.45, 39 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2R,5S)-5-acetamido-6-(1H-imidazol-5-yl)-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-5-[(2S)-2-[[(4R)-5-[[(2S,5R)-5-[(2S)-2-[(3R)-3-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoyl]pyrrolidine-1-carbonyl]-1-(1H-indol-3-yl)-7-methyl-3-oxooctan-2-yl]amino]-4-methyl-2,5-dioxopentyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 59615600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).