[4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-[(2S)-1-[[2-[[(3S,4R)-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate — IUPAC name, SMILES, InChIKey & properties

Name: [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-[(2S)-1-[[2-[[(3S,4R)-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-[(2S)-1-[[2-[[(3S,4R)-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

[4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-[(2S)-1-[[2-[[(3S,4R)-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 174351980) has the molecular formula C49H76N8O11 and a molecular weight of 953.19 g/mol. Its IUPAC name is [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-[(2S)-1-[[2-[[(3S,4R)-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Name	[4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-[(2S)-1-[[2-[[(3S,4R)-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
PubChem CID	174351980
Molecular Formula	C49H76N8O11
Molecular Weight	953.19 g/mol
Exact Mass	952.56
IUPAC Name	[4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-[(2S)-1-[[2-[[(3S,4R)-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
SMILES	CO[C@H]([C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)CCCCNC(N)=O)cc1
InChI	InChI=1S/C49H76N8O11/c1-30(2)42(38(66-9)27-40(59)57-26-16-19-37(57)45(67-10)32(5)46(62)53-33(6)44(61)35-17-12-11-13-18-35)55(7)41(60)28-52-47(63)43(31(3)4)56(8)49(65)68-29-34-21-23-36(24-22-34)54-39(58)20-14-15-25-51-48(50)64/h11-13,17-18,21-24,30-33,37-38,42-45,61H,14-16,19-20,25-29H2,1-10H3,(H,52,63)(H,53,62)(H,54,58)(H3,50,51,64)/t32-,33-,37+,38-,42+,43+,44-,45-/m1/s1
InChIKey	CQOSGIHOPLWUTH-RLUAJQDPSA-N
XLogP	3.94
TPSA	251.27 Å²
H-Bond Donors	6
H-Bond Acceptors	11
Rotatable Bonds	26
Heavy Atoms	68
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.19
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Analyze [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-[(2S)-1-[[2-[[(3S,4R)-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-[(2S)-1-[[2-[[(3S,4R)-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The IUPAC name of [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-[(2S)-1-[[2-[[(3S,4R)-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (CID 174351980) is [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-[(2S)-1-[[2-[[(3S,4R)-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

What is the SMILES notation for [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-[(2S)-1-[[2-[[(3S,4R)-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The canonical SMILES for [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-[(2S)-1-[[2-[[(3S,4R)-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is CO[C@H]([C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)CCCCNC(N)=O)cc1.

What is the InChIKey of [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-[(2S)-1-[[2-[[(3S,4R)-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The InChIKey is CQOSGIHOPLWUTH-RLUAJQDPSA-N. The full InChI is InChI=1S/C49H76N8O11/c1-30(2)42(38(66-9)27-40(59)57-26-16-19-37(57)45(67-10)32(5)46(62)53-33(6)44(61)35-17-12-11-13-18-35)55(7)41(60)28-52-47(63)43(31(3)4)56(8)49(65)68-29-34-21-23-36(24-22-34)54-39(58)20-14-15-25-51-48(50)64/h11-13,17-18,21-24,30-33,37-38,42-45,61H,14-16,19-20,25-29H2,1-10H3,(H,52,63)(H,53,62)(H,54,58)(H3,50,51,64)/t32-,33-,37+,38-,42+,43+,44-,45-/m1/s1.

What are the key properties of [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-[(2S)-1-[[2-[[(3S,4R)-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

Where does this data come from?

All data for [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-[(2S)-1-[[2-[[(3S,4R)-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 174351980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).