(2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-3-cyclopropylpropanamide;N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;ethyl 4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylate

C76H90Cl4N20O14 — CID 163611082

IUPAC(2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-3-cyclopropylpropanamide;N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;ethyl 4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2c(Cl)cncc2[nH]1.N#C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)c1cc2c(Cl)cncc2[nH]1.NC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H](N)CC1CC1.NC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)c1cc2c(Cl)cncc2[nH]1.O=C(O)c1cc2c(Cl)cncc2[nH]1
InChIInChI=1S/C22H27ClN6O4.C22H25ClN6O3.C14H24N4O3.C10H9ClN2O2.C8H5ClN2O2/c23-14-9-25-10-18-13(14)8-17(27-18)22(33)29-16(6-11-3-4-11)21(32)28-15(19(24)30)7-12-2-1-5-26-20(12)31;23-16-10-25-11-19-15(16)8-18(28-19)22(32)29-17(6-12-3-4-12)21(31)27-14(9-24)7-13-2-1-5-26-20(13)30;15-10(6-8-3-4-8)14(21)18-11(12(16)19)7-9-2-1-5-17-13(9)20;1-2-15-10(14)8-3-6-7(11)4-12-5-9(6)13-8;9-5-2-10-3-7-4(5)1-6(11-7)8(12)13/h8-12,15-16,27H,1-7H2,(H2,24,30)(H,26,31)(H,28,32)(H,29,33);8,10-14,17,28H,1-7H2,(H,26,30)(H,27,31)(H,29,32);8-11H,1-7,15H2,(H2,16,19)(H,17,20)(H,18,21);3-5,13H,2H2,1H3;1-3,11H,(H,12,13)/t12-,15-,16-;13-,14-,17-;9-,10-,11-;;/m000../s1
InChIKeyHFYOXCCTXHHHAU-AQHLCWQNSA-N
MW1649.49 g/mol
LogP6.35
Rot. Bonds27

About (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-3-cyclopropylpropanamide;N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;ethyl 4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylate

(2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-3-cyclopropylpropanamide;N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;ethyl 4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylate (PubChem CID 163611082) has the molecular formula C76H90Cl4N20O14 and a molecular weight of 1649.49 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-3-cyclopropylpropanamide;N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;ethyl 4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylate.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-3-cyclopropylpropanamide;N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;ethyl 4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylate
PubChem CID163611082
Molecular FormulaC76H90Cl4N20O14
Molecular Weight1649.49 g/mol
Exact Mass1646.57
IUPAC Name(2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-3-cyclopropylpropanamide;N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;ethyl 4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2c(Cl)cncc2[nH]1.N#C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)c1cc2c(Cl)cncc2[nH]1.NC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H](N)CC1CC1.NC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)c1cc2c(Cl)cncc2[nH]1.O=C(O)c1cc2c(Cl)cncc2[nH]1
InChIInChI=1S/C22H27ClN6O4.C22H25ClN6O3.C14H24N4O3.C10H9ClN2O2.C8H5ClN2O2/c23-14-9-25-10-18-13(14)8-17(27-18)22(33)29-16(6-11-3-4-11)21(32)28-15(19(24)30)7-12-2-1-5-26-20(12)31;23-16-10-25-11-19-15(16)8-18(28-19)22(32)29-17(6-12-3-4-12)21(31)27-14(9-24)7-13-2-1-5-26-20(13)30;15-10(6-8-3-4-8)14(21)18-11(12(16)19)7-9-2-1-5-17-13(9)20;1-2-15-10(14)8-3-6-7(11)4-12-5-9(6)13-8;9-5-2-10-3-7-4(5)1-6(11-7)8(12)13/h8-12,15-16,27H,1-7H2,(H2,24,30)(H,26,31)(H,28,32)(H,29,33);8,10-14,17,28H,1-7H2,(H,26,30)(H,27,31)(H,29,32);8-11H,1-7,15H2,(H2,16,19)(H,17,20)(H,18,21);3-5,13H,2H2,1H3;1-3,11H,(H,12,13)/t12-,15-,16-;13-,14-,17-;9-,10-,11-;;/m000../s1
InChIKeyHFYOXCCTXHHHAU-AQHLCWQNSA-N
XLogP6.35
TPSA547.11 Ų
H-Bond Donors16
H-Bond Acceptors19
Rotatable Bonds27
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001649.49
LogP ≤ 56.35
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1019

Analyze (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-3-cyclopropylpropanamide;N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;ethyl 4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-3-cyclopropylpropanamide;N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;ethyl 4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylate?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-3-cyclopropylpropanamide;N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;ethyl 4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylate (CID 163611082) is (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-3-cyclopropylpropanamide;N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;ethyl 4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylate.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-3-cyclopropylpropanamide;N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;ethyl 4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylate?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-3-cyclopropylpropanamide;N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;ethyl 4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylate is CCOC(=O)c1cc2c(Cl)cncc2[nH]1.N#C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)c1cc2c(Cl)cncc2[nH]1.NC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H](N)CC1CC1.NC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)c1cc2c(Cl)cncc2[nH]1.O=C(O)c1cc2c(Cl)cncc2[nH]1.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-3-cyclopropylpropanamide;N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;ethyl 4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylate?
The InChIKey is HFYOXCCTXHHHAU-AQHLCWQNSA-N. The full InChI is InChI=1S/C22H27ClN6O4.C22H25ClN6O3.C14H24N4O3.C10H9ClN2O2.C8H5ClN2O2/c23-14-9-25-10-18-13(14)8-17(27-18)22(33)29-16(6-11-3-4-11)21(32)28-15(19(24)30)7-12-2-1-5-26-20(12)31;23-16-10-25-11-19-15(16)8-18(28-19)22(32)29-17(6-12-3-4-12)21(31)27-14(9-24)7-13-2-1-5-26-20(13)30;15-10(6-8-3-4-8)14(21)18-11(12(16)19)7-9-2-1-5-17-13(9)20;1-2-15-10(14)8-3-6-7(11)4-12-5-9(6)13-8;9-5-2-10-3-7-4(5)1-6(11-7)8(12)13/h8-12,15-16,27H,1-7H2,(H2,24,30)(H,26,31)(H,28,32)(H,29,33);8,10-14,17,28H,1-7H2,(H,26,30)(H,27,31)(H,29,32);8-11H,1-7,15H2,(H2,16,19)(H,17,20)(H,18,21);3-5,13H,2H2,1H3;1-3,11H,(H,12,13)/t12-,15-,16-;13-,14-,17-;9-,10-,11-;;/m000../s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-3-cyclopropylpropanamide;N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;ethyl 4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylate?
(2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-3-cyclopropylpropanamide;N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;ethyl 4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylate has a molecular weight of 1649.49 g/mol, XLogP of 6.35, 27 rotatable bonds, 16 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-3-cyclopropylpropanamide;N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;ethyl 4-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylate is sourced from PubChem (CID 163611082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).