(2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(3-iodo-1-methylindol-7-yl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide

C42H55IN6O6 — CID 59541466

IUPAC(2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(3-iodo-1-methylindol-7-yl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
SMILESC=CCN(CC(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N(Cc1cccc2c(I)cn(C)c12)CC(OCC)OCC)NC(=O)NCc1ccccc1
InChIInChI=1S/C42H55IN6O6/c1-8-23-49(46-41(52)44-25-31-15-12-11-13-16-31)28-37(50)45-36(24-30-19-21-33(22-20-30)55-42(4,5)6)40(51)48(29-38(53-9-2)54-10-3)26-32-17-14-18-34-35(43)27-47(7)39(32)34/h8,11-22,27,36,38H,1,9-10,23-26,28-29H2,2-7H3,(H,45,50)(H2,44,46,52)/t36-/m0/s1
InChIKeySMPBLMVPEBPNML-BHVANESWSA-N
MW866.84 g/mol
LogP6.32
Rot. Bonds20

About (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(3-iodo-1-methylindol-7-yl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide

(2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(3-iodo-1-methylindol-7-yl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide (PubChem CID 59541466) has the molecular formula C42H55IN6O6 and a molecular weight of 866.84 g/mol. Its IUPAC name is (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(3-iodo-1-methylindol-7-yl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(3-iodo-1-methylindol-7-yl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
PubChem CID59541466
Molecular FormulaC42H55IN6O6
Molecular Weight866.84 g/mol
Exact Mass866.32
IUPAC Name(2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(3-iodo-1-methylindol-7-yl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
SMILESC=CCN(CC(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N(Cc1cccc2c(I)cn(C)c12)CC(OCC)OCC)NC(=O)NCc1ccccc1
InChIInChI=1S/C42H55IN6O6/c1-8-23-49(46-41(52)44-25-31-15-12-11-13-16-31)28-37(50)45-36(24-30-19-21-33(22-20-30)55-42(4,5)6)40(51)48(29-38(53-9-2)54-10-3)26-32-17-14-18-34-35(43)27-47(7)39(32)34/h8,11-22,27,36,38H,1,9-10,23-26,28-29H2,2-7H3,(H,45,50)(H2,44,46,52)/t36-/m0/s1
InChIKeySMPBLMVPEBPNML-BHVANESWSA-N
XLogP6.32
TPSA126.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.84
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(3-iodo-1-methylindol-7-yl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?
The IUPAC name of (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(3-iodo-1-methylindol-7-yl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide (CID 59541466) is (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(3-iodo-1-methylindol-7-yl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide.
What is the SMILES notation for (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(3-iodo-1-methylindol-7-yl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?
The canonical SMILES for (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(3-iodo-1-methylindol-7-yl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide is C=CCN(CC(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N(Cc1cccc2c(I)cn(C)c12)CC(OCC)OCC)NC(=O)NCc1ccccc1.
What is the InChIKey of (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(3-iodo-1-methylindol-7-yl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?
The InChIKey is SMPBLMVPEBPNML-BHVANESWSA-N. The full InChI is InChI=1S/C42H55IN6O6/c1-8-23-49(46-41(52)44-25-31-15-12-11-13-16-31)28-37(50)45-36(24-30-19-21-33(22-20-30)55-42(4,5)6)40(51)48(29-38(53-9-2)54-10-3)26-32-17-14-18-34-35(43)27-47(7)39(32)34/h8,11-22,27,36,38H,1,9-10,23-26,28-29H2,2-7H3,(H,45,50)(H2,44,46,52)/t36-/m0/s1.
What are the key properties of (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(3-iodo-1-methylindol-7-yl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?
(2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(3-iodo-1-methylindol-7-yl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide has a molecular weight of 866.84 g/mol, XLogP of 6.32, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[(3-iodo-1-methylindol-7-yl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide is sourced from PubChem (CID 59541466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).