1-[8-[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenoxy]-8-oxooctanoyl]piperidine-4-carboxylic acid — IUPAC name, SMILES, InChIKey & properties

Name: 1-[8-[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenoxy]-8-oxooctanoyl]piperidine-4-carboxylic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 1-[8-[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenoxy]-8-oxooctanoyl]piperidine-4-carboxylic acid

1-[8-[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenoxy]-8-oxooctanoyl]piperidine-4-carboxylic acid (PubChem CID 157107904) has the molecular formula C58H94N6O14S and a molecular weight of 1131.48 g/mol. Its IUPAC name is 1-[8-[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenoxy]-8-oxooctanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name	1-[8-[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenoxy]-8-oxooctanoyl]piperidine-4-carboxylic acid
PubChem CID	157107904
Molecular Formula	C58H94N6O14S
Molecular Weight	1131.48 g/mol
Exact Mass	1130.65
IUPAC Name	1-[8-[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenoxy]-8-oxooctanoyl]piperidine-4-carboxylic acid
SMILES	CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccc(OC(=O)CCCCCCC(=O)N2CCC(C(=O)O)CC2)cc1)C(=O)NS(=O)(=O)C1CC1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChI	InChI=1S/C58H94N6O14S/c1-13-38(6)53(62(10)57(71)44(36(2)3)34-47(65)52(37(4)5)61(8)9)48(76-11)35-50(67)64-30-18-19-46(64)54(77-12)39(7)55(69)59-45(56(70)60-79(74,75)43-26-27-43)33-40-22-24-42(25-23-40)78-51(68)21-17-15-14-16-20-49(66)63-31-28-41(29-32-63)58(72)73/h22-25,36-39,41,43-46,48,52-54H,13-21,26-35H2,1-12H3,(H,59,69)(H,60,70)(H,72,73)/t38-,39+,44-,45-,46-,48+,52-,53-,54+/m0/s1
InChIKey	AGMYKKZUBLHEBN-URBCWJJISA-N
XLogP	5.63
TPSA	255.64 Å²
H-Bond Donors	3
H-Bond Acceptors	14
Rotatable Bonds	33
Heavy Atoms	79
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1131.48
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Analyze 1-[8-[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenoxy]-8-oxooctanoyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[8-[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenoxy]-8-oxooctanoyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[8-[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenoxy]-8-oxooctanoyl]piperidine-4-carboxylic acid (CID 157107904) is 1-[8-[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenoxy]-8-oxooctanoyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[8-[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenoxy]-8-oxooctanoyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[8-[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenoxy]-8-oxooctanoyl]piperidine-4-carboxylic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccc(OC(=O)CCCCCCC(=O)N2CCC(C(=O)O)CC2)cc1)C(=O)NS(=O)(=O)C1CC1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of 1-[8-[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenoxy]-8-oxooctanoyl]piperidine-4-carboxylic acid?

The InChIKey is AGMYKKZUBLHEBN-URBCWJJISA-N. The full InChI is InChI=1S/C58H94N6O14S/c1-13-38(6)53(62(10)57(71)44(36(2)3)34-47(65)52(37(4)5)61(8)9)48(76-11)35-50(67)64-30-18-19-46(64)54(77-12)39(7)55(69)59-45(56(70)60-79(74,75)43-26-27-43)33-40-22-24-42(25-23-40)78-51(68)21-17-15-14-16-20-49(66)63-31-28-41(29-32-63)58(72)73/h22-25,36-39,41,43-46,48,52-54H,13-21,26-35H2,1-12H3,(H,59,69)(H,60,70)(H,72,73)/t38-,39+,44-,45-,46-,48+,52-,53-,54+/m0/s1.

What are the key properties of 1-[8-[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenoxy]-8-oxooctanoyl]piperidine-4-carboxylic acid?

Where does this data come from?

All data for 1-[8-[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenoxy]-8-oxooctanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 157107904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).