(2S)-2-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[(2S)-2-[4-[[4-[5-(carbamoylamino)pentanoylamino]phenyl]methoxycarbonyl]piperazin-1-yl]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

C56H87N9O12 — CID 155150400

About (2S)-2-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[(2S)-2-[4-[[4-[5-(carbamoylamino)pentanoylamino]phenyl]methoxycarbonyl]piperazin-1-yl]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[(2S)-2-[4-[[4-[5-(carbamoylamino)pentanoylamino]phenyl]methoxycarbonyl]piperazin-1-yl]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 155150400) has the molecular formula C56H87N9O12 and a molecular weight of 1078.36 g/mol. Its IUPAC name is (2S)-2-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[(2S)-2-[4-[[4-[5-(carbamoylamino)pentanoylamino]phenyl]methoxycarbonyl]piperazin-1-yl]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[(2S)-2-[4-[[4-[5-(carbamoylamino)pentanoylamino]phenyl]methoxycarbonyl]piperazin-1-yl]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 155150400
• Molecular Formula: C56H87N9O12
• Molecular Weight: 1078.36 g/mol
• Exact Mass: 1077.65
• IUPAC Name: (2S)-2-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[(2S)-2-[4-[[4-[5-(carbamoylamino)pentanoylamino]phenyl]methoxycarbonyl]piperazin-1-yl]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC[C@H](C)[C@@H](C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N1CCN(C(=O)OCc2ccc(NC(=O)CCCCNC(N)=O)cc2)CC1)C(C)C
• InChI: InChI=1S/C56H87N9O12/c1-11-37(6)49(44(75-9)33-46(67)65-27-17-20-43(65)50(76-10)38(7)51(68)60-42(54(71)72)32-39-18-13-12-14-19-39)62(8)53(70)47(35(2)3)61-52(69)48(36(4)5)63-28-30-64(31-29-63)56(74)77-34-40-22-24-41(25-23-40)59-45(66)21-15-16-26-58-55(57)73/h12-14,18-19,22-25,35-38,42-44,47-50H,11,15-17,20-21,26-34H2,1-10H3,(H,59,66)(H,60,68)(H,61,69)(H,71,72)(H3,57,58,73)/t37-,38+,42-,43-,44?,47-,48-,49-,50+/m0/s1
• InChIKey: NJVVMHIANBSWEA-BSRLQPFJSA-N
• XLogP: 4.62
• TPSA: 271.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.36
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[(2S)-2-[4-[[4-[5-(carbamoylamino)pentanoylamino]phenyl]methoxycarbonyl]piperazin-1-yl]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[(2S)-2-[4-[[4-[5-(carbamoylamino)pentanoylamino]phenyl]methoxycarbonyl]piperazin-1-yl]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (CID 155150400) is (2S)-2-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[(2S)-2-[4-[[4-[5-(carbamoylamino)pentanoylamino]phenyl]methoxycarbonyl]piperazin-1-yl]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[(2S)-2-[4-[[4-[5-(carbamoylamino)pentanoylamino]phenyl]methoxycarbonyl]piperazin-1-yl]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[(2S)-2-[4-[[4-[5-(carbamoylamino)pentanoylamino]phenyl]methoxycarbonyl]piperazin-1-yl]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid is CC[C@H](C)[C@@H](C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N1CCN(C(=O)OCc2ccc(NC(=O)CCCCNC(N)=O)cc2)CC1)C(C)C.

What is the InChIKey of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[(2S)-2-[4-[[4-[5-(carbamoylamino)pentanoylamino]phenyl]methoxycarbonyl]piperazin-1-yl]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is NJVVMHIANBSWEA-BSRLQPFJSA-N. The full InChI is InChI=1S/C56H87N9O12/c1-11-37(6)49(44(75-9)33-46(67)65-27-17-20-43(65)50(76-10)38(7)51(68)60-42(54(71)72)32-39-18-13-12-14-19-39)62(8)53(70)47(35(2)3)61-52(69)48(36(4)5)63-28-30-64(31-29-63)56(74)77-34-40-22-24-41(25-23-40)59-45(66)21-15-16-26-58-55(57)73/h12-14,18-19,22-25,35-38,42-44,47-50H,11,15-17,20-21,26-34H2,1-10H3,(H,59,66)(H,60,68)(H,61,69)(H,71,72)(H3,57,58,73)/t37-,38+,42-,43-,44?,47-,48-,49-,50+/m0/s1.

What are the key properties of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[(2S)-2-[4-[[4-[5-(carbamoylamino)pentanoylamino]phenyl]methoxycarbonyl]piperazin-1-yl]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[(2S)-2-[4-[[4-[5-(carbamoylamino)pentanoylamino]phenyl]methoxycarbonyl]piperazin-1-yl]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 1078.36 g/mol, XLogP of 4.62, 29 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[(2S)-2-[4-[[4-[5-(carbamoylamino)pentanoylamino]phenyl]methoxycarbonyl]piperazin-1-yl]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 155150400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).