benzyl N-[(13S,16S,19S)-16-[(2S)-butan-2-yl]-19-formyl-14,17-dioxo-2-oxa-6,7,8,15,18-pentazatricyclo[19.2.2.04,8]pentacosa-1(24),4,6,21(25),22-pentaen-13-yl]carbamate

C32H40N6O6 — CID 71722367

IUPACbenzyl N-[(13S,16S,19S)-16-[(2S)-butan-2-yl]-19-formyl-14,17-dioxo-2-oxa-6,7,8,15,18-pentazatricyclo[19.2.2.04,8]pentacosa-1(24),4,6,21(25),22-pentaen-13-yl]carbamate
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)CCCCn2nncc2COc2ccc(cc2)C[C@@H](C=O)NC1=O
InChIInChI=1S/C32H40N6O6/c1-3-22(2)29-31(41)34-25(19-39)17-23-12-14-27(15-13-23)43-21-26-18-33-37-38(26)16-8-7-11-28(30(40)36-29)35-32(42)44-20-24-9-5-4-6-10-24/h4-6,9-10,12-15,18-19,22,25,28-29H,3,7-8,11,16-17,20-21H2,1-2H3,(H,34,41)(H,35,42)(H,36,40)/t22-,25-,28-,29-/m0/s1
InChIKeyHAFUPRBBKXNLGN-MQIQBBKZSA-N
MW604.71 g/mol
LogP3.09
Rot. Bonds6

About benzyl N-[(13S,16S,19S)-16-[(2S)-butan-2-yl]-19-formyl-14,17-dioxo-2-oxa-6,7,8,15,18-pentazatricyclo[19.2.2.04,8]pentacosa-1(24),4,6,21(25),22-pentaen-13-yl]carbamate

benzyl N-[(13S,16S,19S)-16-[(2S)-butan-2-yl]-19-formyl-14,17-dioxo-2-oxa-6,7,8,15,18-pentazatricyclo[19.2.2.04,8]pentacosa-1(24),4,6,21(25),22-pentaen-13-yl]carbamate (PubChem CID 71722367) has the molecular formula C32H40N6O6 and a molecular weight of 604.71 g/mol. Its IUPAC name is benzyl N-[(13S,16S,19S)-16-[(2S)-butan-2-yl]-19-formyl-14,17-dioxo-2-oxa-6,7,8,15,18-pentazatricyclo[19.2.2.04,8]pentacosa-1(24),4,6,21(25),22-pentaen-13-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(13S,16S,19S)-16-[(2S)-butan-2-yl]-19-formyl-14,17-dioxo-2-oxa-6,7,8,15,18-pentazatricyclo[19.2.2.04,8]pentacosa-1(24),4,6,21(25),22-pentaen-13-yl]carbamate
PubChem CID71722367
Molecular FormulaC32H40N6O6
Molecular Weight604.71 g/mol
Exact Mass604.30
IUPAC Namebenzyl N-[(13S,16S,19S)-16-[(2S)-butan-2-yl]-19-formyl-14,17-dioxo-2-oxa-6,7,8,15,18-pentazatricyclo[19.2.2.04,8]pentacosa-1(24),4,6,21(25),22-pentaen-13-yl]carbamate
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)CCCCn2nncc2COc2ccc(cc2)C[C@@H](C=O)NC1=O
InChIInChI=1S/C32H40N6O6/c1-3-22(2)29-31(41)34-25(19-39)17-23-12-14-27(15-13-23)43-21-26-18-33-37-38(26)16-8-7-11-28(30(40)36-29)35-32(42)44-20-24-9-5-4-6-10-24/h4-6,9-10,12-15,18-19,22,25,28-29H,3,7-8,11,16-17,20-21H2,1-2H3,(H,34,41)(H,35,42)(H,36,40)/t22-,25-,28-,29-/m0/s1
InChIKeyHAFUPRBBKXNLGN-MQIQBBKZSA-N
XLogP3.09
TPSA153.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.71
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl N-[(13S,16S,19S)-16-[(2S)-butan-2-yl]-19-formyl-14,17-dioxo-2-oxa-6,7,8,15,18-pentazatricyclo[19.2.2.04,8]pentacosa-1(24),4,6,21(25),22-pentaen-13-yl]carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(13S,16S,19S)-16-[(2S)-butan-2-yl]-19-formyl-14,17-dioxo-2-oxa-6,7,8,15,18-pentazatricyclo[19.2.2.04,8]pentacosa-1(24),4,6,21(25),22-pentaen-13-yl]carbamate?
The IUPAC name of benzyl N-[(13S,16S,19S)-16-[(2S)-butan-2-yl]-19-formyl-14,17-dioxo-2-oxa-6,7,8,15,18-pentazatricyclo[19.2.2.04,8]pentacosa-1(24),4,6,21(25),22-pentaen-13-yl]carbamate (CID 71722367) is benzyl N-[(13S,16S,19S)-16-[(2S)-butan-2-yl]-19-formyl-14,17-dioxo-2-oxa-6,7,8,15,18-pentazatricyclo[19.2.2.04,8]pentacosa-1(24),4,6,21(25),22-pentaen-13-yl]carbamate.
What is the SMILES notation for benzyl N-[(13S,16S,19S)-16-[(2S)-butan-2-yl]-19-formyl-14,17-dioxo-2-oxa-6,7,8,15,18-pentazatricyclo[19.2.2.04,8]pentacosa-1(24),4,6,21(25),22-pentaen-13-yl]carbamate?
The canonical SMILES for benzyl N-[(13S,16S,19S)-16-[(2S)-butan-2-yl]-19-formyl-14,17-dioxo-2-oxa-6,7,8,15,18-pentazatricyclo[19.2.2.04,8]pentacosa-1(24),4,6,21(25),22-pentaen-13-yl]carbamate is CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)CCCCn2nncc2COc2ccc(cc2)C[C@@H](C=O)NC1=O.
What is the InChIKey of benzyl N-[(13S,16S,19S)-16-[(2S)-butan-2-yl]-19-formyl-14,17-dioxo-2-oxa-6,7,8,15,18-pentazatricyclo[19.2.2.04,8]pentacosa-1(24),4,6,21(25),22-pentaen-13-yl]carbamate?
The InChIKey is HAFUPRBBKXNLGN-MQIQBBKZSA-N. The full InChI is InChI=1S/C32H40N6O6/c1-3-22(2)29-31(41)34-25(19-39)17-23-12-14-27(15-13-23)43-21-26-18-33-37-38(26)16-8-7-11-28(30(40)36-29)35-32(42)44-20-24-9-5-4-6-10-24/h4-6,9-10,12-15,18-19,22,25,28-29H,3,7-8,11,16-17,20-21H2,1-2H3,(H,34,41)(H,35,42)(H,36,40)/t22-,25-,28-,29-/m0/s1.
What are the key properties of benzyl N-[(13S,16S,19S)-16-[(2S)-butan-2-yl]-19-formyl-14,17-dioxo-2-oxa-6,7,8,15,18-pentazatricyclo[19.2.2.04,8]pentacosa-1(24),4,6,21(25),22-pentaen-13-yl]carbamate?
benzyl N-[(13S,16S,19S)-16-[(2S)-butan-2-yl]-19-formyl-14,17-dioxo-2-oxa-6,7,8,15,18-pentazatricyclo[19.2.2.04,8]pentacosa-1(24),4,6,21(25),22-pentaen-13-yl]carbamate has a molecular weight of 604.71 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(13S,16S,19S)-16-[(2S)-butan-2-yl]-19-formyl-14,17-dioxo-2-oxa-6,7,8,15,18-pentazatricyclo[19.2.2.04,8]pentacosa-1(24),4,6,21(25),22-pentaen-13-yl]carbamate is sourced from PubChem (CID 71722367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).