1-[4-[[(2S)-1-[4-[[[2-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxo-3-(sulfinoamino)propyl]phenoxy]acetyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid

C62H96N10O17S — CID 118030359

About 1-[4-[[(2S)-1-[4-[[[2-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxo-3-(sulfinoamino)propyl]phenoxy]acetyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid

1-[4-[[(2S)-1-[4-[[[2-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxo-3-(sulfinoamino)propyl]phenoxy]acetyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid (PubChem CID 118030359) has the molecular formula C62H96N10O17S and a molecular weight of 1285.57 g/mol. Its IUPAC name is 1-[4-[[(2S)-1-[4-[[[2-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxo-3-(sulfinoamino)propyl]phenoxy]acetyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[[(2S)-1-[4-[[[2-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxo-3-(sulfinoamino)propyl]phenoxy]acetyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid
• PubChem CID: 118030359
• Molecular Formula: C62H96N10O17S
• Molecular Weight: 1285.57 g/mol
• Exact Mass: 1284.67
• IUPAC Name: 1-[4-[[(2S)-1-[4-[[[2-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxo-3-(sulfinoamino)propyl]phenoxy]acetyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]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(OCC(=O)NOCc2ccc(NC(=O)[C@H](C)NC(=O)CCC(=O)N3CCC(C(=O)O)CC3)cc2)cc1)C(=O)NS(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C62H96N10O17S/c1-14-38(6)55(70(11)61(81)53(36(2)3)66-60(80)54(37(4)5)69(9)10)48(86-12)33-52(76)72-29-15-16-47(72)56(87-13)39(7)57(77)65-46(59(79)68-90(84)85)32-41-19-23-45(24-20-41)88-35-50(74)67-89-34-42-17-21-44(22-18-42)64-58(78)40(8)63-49(73)25-26-51(75)71-30-27-43(28-31-71)62(82)83/h17-24,36-40,43,46-48,53-56H,14-16,25-35H2,1-13H3,(H,63,73)(H,64,78)(H,65,77)(H,66,80)(H,67,74)(H,68,79)(H,82,83)(H,84,85)/t38-,39+,40-,46-,47-,48+,53-,54-,55-,56+/m0/s1
• InChIKey: ANAIUKWTFWEUQO-IJHLNBGYSA-N
• XLogP: 2.79
• TPSA: 350.29 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 35
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1285.57
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2S)-1-[4-[[[2-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxo-3-(sulfinoamino)propyl]phenoxy]acetyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[4-[[(2S)-1-[4-[[[2-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxo-3-(sulfinoamino)propyl]phenoxy]acetyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid (CID 118030359) is 1-[4-[[(2S)-1-[4-[[[2-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxo-3-(sulfinoamino)propyl]phenoxy]acetyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[4-[[(2S)-1-[4-[[[2-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxo-3-(sulfinoamino)propyl]phenoxy]acetyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[4-[[(2S)-1-[4-[[[2-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxo-3-(sulfinoamino)propyl]phenoxy]acetyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]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(OCC(=O)NOCc2ccc(NC(=O)[C@H](C)NC(=O)CCC(=O)N3CCC(C(=O)O)CC3)cc2)cc1)C(=O)NS(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of 1-[4-[[(2S)-1-[4-[[[2-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxo-3-(sulfinoamino)propyl]phenoxy]acetyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid?

The InChIKey is ANAIUKWTFWEUQO-IJHLNBGYSA-N. The full InChI is InChI=1S/C62H96N10O17S/c1-14-38(6)55(70(11)61(81)53(36(2)3)66-60(80)54(37(4)5)69(9)10)48(86-12)33-52(76)72-29-15-16-47(72)56(87-13)39(7)57(77)65-46(59(79)68-90(84)85)32-41-19-23-45(24-20-41)88-35-50(74)67-89-34-42-17-21-44(22-18-42)64-58(78)40(8)63-49(73)25-26-51(75)71-30-27-43(28-31-71)62(82)83/h17-24,36-40,43,46-48,53-56H,14-16,25-35H2,1-13H3,(H,63,73)(H,64,78)(H,65,77)(H,66,80)(H,67,74)(H,68,79)(H,82,83)(H,84,85)/t38-,39+,40-,46-,47-,48+,53-,54-,55-,56+/m0/s1.

What are the key properties of 1-[4-[[(2S)-1-[4-[[[2-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxo-3-(sulfinoamino)propyl]phenoxy]acetyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid?

1-[4-[[(2S)-1-[4-[[[2-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxo-3-(sulfinoamino)propyl]phenoxy]acetyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid has a molecular weight of 1285.57 g/mol, XLogP of 2.79, 35 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(2S)-1-[4-[[[2-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxo-3-(sulfinoamino)propyl]phenoxy]acetyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118030359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).