N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide

C34H35N5O5 — CID 146362884

IUPACN-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide
SMILESO=C(NCc1ccccc1)C(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C34H35N5O5/c40-30(34(44)36-21-23-12-5-2-6-13-23)27(20-25-15-9-17-35-31(25)41)38-32(42)28(18-22-10-3-1-4-11-22)39-33(43)29-19-24-14-7-8-16-26(24)37-29/h1-8,10-14,16,19,25,27-28,37H,9,15,17-18,20-21H2,(H,35,41)(H,36,44)(H,38,42)(H,39,43)/t25-,27-,28-/m0/s1
InChIKeyXHHFMGZEBKTWAJ-MYKRZTLLSA-N
MW593.68 g/mol
LogP2.80
Rot. Bonds12

About N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide

N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide (PubChem CID 146362884) has the molecular formula C34H35N5O5 and a molecular weight of 593.68 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide
PubChem CID146362884
Molecular FormulaC34H35N5O5
Molecular Weight593.68 g/mol
Exact Mass593.26
IUPAC NameN-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide
SMILESO=C(NCc1ccccc1)C(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C34H35N5O5/c40-30(34(44)36-21-23-12-5-2-6-13-23)27(20-25-15-9-17-35-31(25)41)38-32(42)28(18-22-10-3-1-4-11-22)39-33(43)29-19-24-14-7-8-16-26(24)37-29/h1-8,10-14,16,19,25,27-28,37H,9,15,17-18,20-21H2,(H,35,41)(H,36,44)(H,38,42)(H,39,43)/t25-,27-,28-/m0/s1
InChIKeyXHHFMGZEBKTWAJ-MYKRZTLLSA-N
XLogP2.80
TPSA149.26 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.68
LogP ≤ 52.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide (CID 146362884) is N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide is O=C(NCc1ccccc1)C(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is XHHFMGZEBKTWAJ-MYKRZTLLSA-N. The full InChI is InChI=1S/C34H35N5O5/c40-30(34(44)36-21-23-12-5-2-6-13-23)27(20-25-15-9-17-35-31(25)41)38-32(42)28(18-22-10-3-1-4-11-22)39-33(43)29-19-24-14-7-8-16-26(24)37-29/h1-8,10-14,16,19,25,27-28,37H,9,15,17-18,20-21H2,(H,35,41)(H,36,44)(H,38,42)(H,39,43)/t25-,27-,28-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide?
N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 593.68 g/mol, XLogP of 2.80, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 146362884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).