(2S)-N-[(2S)-1-[(2S)-2-[5-[3-(5-ethoxypentanoyl)indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;N-(3-ethoxypropyl)-1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carboxamide

C65H89N11O8 — CID 160972360

IUPAC(2S)-N-[(2S)-1-[(2S)-2-[5-[3-(5-ethoxypentanoyl)indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;N-(3-ethoxypropyl)-1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carboxamide
SMILESCCOCCCCC(=O)c1cn(-c2cncc([C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)c2)c2ccccc12.CCOCCCNC(=O)c1cn(-c2cncc([C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)c2)c2ccccc12
InChIInChI=1S/C33H45N5O4.C32H44N6O4/c1-6-42-17-10-9-15-30(39)27-21-38(29-13-8-7-12-26(27)29)25-18-24(19-35-20-25)28-14-11-16-37(28)33(41)31(22(2)3)36-32(40)23(4)34-5;1-6-42-16-10-14-35-31(40)26-20-38(28-12-8-7-11-25(26)28)24-17-23(18-34-19-24)27-13-9-15-37(27)32(41)29(21(2)3)36-30(39)22(4)33-5/h7-8,12-13,18-23,28,31,34H,6,9-11,14-17H2,1-5H3,(H,36,40);7-8,11-12,17-22,27,29,33H,6,9-10,13-16H2,1-5H3,(H,35,40)(H,36,39)/t23-,28-,31-;22-,27-,29-/m00/s1
InChIKeySYKRNOJRPVRYTD-OKEYZVOJSA-N
MW1152.50 g/mol
LogP8.42
Rot. Bonds27

About (2S)-N-[(2S)-1-[(2S)-2-[5-[3-(5-ethoxypentanoyl)indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;N-(3-ethoxypropyl)-1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carboxamide

(2S)-N-[(2S)-1-[(2S)-2-[5-[3-(5-ethoxypentanoyl)indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;N-(3-ethoxypropyl)-1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carboxamide (PubChem CID 160972360) has the molecular formula C65H89N11O8 and a molecular weight of 1152.50 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2S)-2-[5-[3-(5-ethoxypentanoyl)indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;N-(3-ethoxypropyl)-1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(2S)-2-[5-[3-(5-ethoxypentanoyl)indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;N-(3-ethoxypropyl)-1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carboxamide
PubChem CID160972360
Molecular FormulaC65H89N11O8
Molecular Weight1152.50 g/mol
Exact Mass1151.69
IUPAC Name(2S)-N-[(2S)-1-[(2S)-2-[5-[3-(5-ethoxypentanoyl)indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;N-(3-ethoxypropyl)-1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carboxamide
SMILESCCOCCCCC(=O)c1cn(-c2cncc([C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)c2)c2ccccc12.CCOCCCNC(=O)c1cn(-c2cncc([C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)c2)c2ccccc12
InChIInChI=1S/C33H45N5O4.C32H44N6O4/c1-6-42-17-10-9-15-30(39)27-21-38(29-13-8-7-12-26(27)29)25-18-24(19-35-20-25)28-14-11-16-37(28)33(41)31(22(2)3)36-32(40)23(4)34-5;1-6-42-16-10-14-35-31(40)26-20-38(28-12-8-7-11-25(26)28)24-17-23(18-34-19-24)27-13-9-15-37(27)32(41)29(21(2)3)36-30(39)22(4)33-5/h7-8,12-13,18-23,28,31,34H,6,9-11,14-17H2,1-5H3,(H,36,40);7-8,11-12,17-22,27,29,33H,6,9-10,13-16H2,1-5H3,(H,35,40)(H,36,39)/t23-,28-,31-;22-,27-,29-/m00/s1
InChIKeySYKRNOJRPVRYTD-OKEYZVOJSA-N
XLogP8.42
TPSA223.15 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001152.50
LogP ≤ 58.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S)-1-[(2S)-2-[5-[3-(5-ethoxypentanoyl)indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;N-(3-ethoxypropyl)-1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[5-[3-(5-ethoxypentanoyl)indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;N-(3-ethoxypropyl)-1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[5-[3-(5-ethoxypentanoyl)indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;N-(3-ethoxypropyl)-1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carboxamide (CID 160972360) is (2S)-N-[(2S)-1-[(2S)-2-[5-[3-(5-ethoxypentanoyl)indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;N-(3-ethoxypropyl)-1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(2S)-2-[5-[3-(5-ethoxypentanoyl)indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;N-(3-ethoxypropyl)-1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(2S)-2-[5-[3-(5-ethoxypentanoyl)indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;N-(3-ethoxypropyl)-1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carboxamide is CCOCCCCC(=O)c1cn(-c2cncc([C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)c2)c2ccccc12.CCOCCCNC(=O)c1cn(-c2cncc([C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)c2)c2ccccc12.
What is the InChIKey of (2S)-N-[(2S)-1-[(2S)-2-[5-[3-(5-ethoxypentanoyl)indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;N-(3-ethoxypropyl)-1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carboxamide?
The InChIKey is SYKRNOJRPVRYTD-OKEYZVOJSA-N. The full InChI is InChI=1S/C33H45N5O4.C32H44N6O4/c1-6-42-17-10-9-15-30(39)27-21-38(29-13-8-7-12-26(27)29)25-18-24(19-35-20-25)28-14-11-16-37(28)33(41)31(22(2)3)36-32(40)23(4)34-5;1-6-42-16-10-14-35-31(40)26-20-38(28-12-8-7-11-25(26)28)24-17-23(18-34-19-24)27-13-9-15-37(27)32(41)29(21(2)3)36-30(39)22(4)33-5/h7-8,12-13,18-23,28,31,34H,6,9-11,14-17H2,1-5H3,(H,36,40);7-8,11-12,17-22,27,29,33H,6,9-10,13-16H2,1-5H3,(H,35,40)(H,36,39)/t23-,28-,31-;22-,27-,29-/m00/s1.
What are the key properties of (2S)-N-[(2S)-1-[(2S)-2-[5-[3-(5-ethoxypentanoyl)indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;N-(3-ethoxypropyl)-1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carboxamide?
(2S)-N-[(2S)-1-[(2S)-2-[5-[3-(5-ethoxypentanoyl)indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;N-(3-ethoxypropyl)-1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carboxamide has a molecular weight of 1152.50 g/mol, XLogP of 8.42, 27 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(2S)-2-[5-[3-(5-ethoxypentanoyl)indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;N-(3-ethoxypropyl)-1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carboxamide is sourced from PubChem (CID 160972360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).