1-[5-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-[[[(2S,4R)-4-[[(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]-2-methyl-5-phenylpentanoyl]amino]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidine-4-carboxylic acid

C72H116N12O15 — CID 118932069

About 1-[5-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-[[[(2S,4R)-4-[[(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]-2-methyl-5-phenylpentanoyl]amino]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidine-4-carboxylic acid

1-[5-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-[[[(2S,4R)-4-[[(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]-2-methyl-5-phenylpentanoyl]amino]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidine-4-carboxylic acid (PubChem CID 118932069) has the molecular formula C72H116N12O15 and a molecular weight of 1389.79 g/mol. Its IUPAC name is 1-[5-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-[[[(2S,4R)-4-[[(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]-2-methyl-5-phenylpentanoyl]amino]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-[[[(2S,4R)-4-[[(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]-2-methyl-5-phenylpentanoyl]amino]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidine-4-carboxylic acid
• PubChem CID: 118932069
• Molecular Formula: C72H116N12O15
• Molecular Weight: 1389.79 g/mol
• Exact Mass: 1388.87
• IUPAC Name: 1-[5-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-[[[(2S,4R)-4-[[(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]-2-methyl-5-phenylpentanoyl]amino]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]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](Cc1ccccc1)C[C@H](C)C(=O)NOCc1ccc(NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](NC(=O)CCCC(=O)N2CCC(C(=O)O)CC2)C(C)C)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C72H116N12O15/c1-16-46(8)63(82(13)70(93)61(44(4)5)79-69(92)62(45(6)7)81(11)12)56(97-14)41-59(87)84-36-22-26-55(84)64(98-15)48(10)66(89)76-53(40-49-23-18-17-19-24-49)39-47(9)65(88)80-99-42-50-29-31-52(32-30-50)75-67(90)54(25-21-35-74-72(73)96)77-68(91)60(43(2)3)78-57(85)27-20-28-58(86)83-37-33-51(34-38-83)71(94)95/h17-19,23-24,29-32,43-48,51,53-56,60-64H,16,20-22,25-28,33-42H2,1-15H3,(H,75,90)(H,76,89)(H,77,91)(H,78,85)(H,79,92)(H,80,88)(H,94,95)(H3,73,74,96)/t46-,47-,48+,53+,54+,55-,56+,60+,61-,62-,63-,64+/m0/s1
• InChIKey: VOSCFHVLSWKHBO-POEZSLEZSA-N
• XLogP: 5.14
• TPSA: 358.88 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 41
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1389.79
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-[[[(2S,4R)-4-[[(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]-2-methyl-5-phenylpentanoyl]amino]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[5-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-[[[(2S,4R)-4-[[(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]-2-methyl-5-phenylpentanoyl]amino]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidine-4-carboxylic acid (CID 118932069) is 1-[5-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-[[[(2S,4R)-4-[[(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]-2-methyl-5-phenylpentanoyl]amino]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[5-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-[[[(2S,4R)-4-[[(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]-2-methyl-5-phenylpentanoyl]amino]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[5-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-[[[(2S,4R)-4-[[(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]-2-methyl-5-phenylpentanoyl]amino]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]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](Cc1ccccc1)C[C@H](C)C(=O)NOCc1ccc(NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](NC(=O)CCCC(=O)N2CCC(C(=O)O)CC2)C(C)C)cc1)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-[5-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-[[[(2S,4R)-4-[[(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]-2-methyl-5-phenylpentanoyl]amino]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidine-4-carboxylic acid?

The InChIKey is VOSCFHVLSWKHBO-POEZSLEZSA-N. The full InChI is InChI=1S/C72H116N12O15/c1-16-46(8)63(82(13)70(93)61(44(4)5)79-69(92)62(45(6)7)81(11)12)56(97-14)41-59(87)84-36-22-26-55(84)64(98-15)48(10)66(89)76-53(40-49-23-18-17-19-24-49)39-47(9)65(88)80-99-42-50-29-31-52(32-30-50)75-67(90)54(25-21-35-74-72(73)96)77-68(91)60(43(2)3)78-57(85)27-20-28-58(86)83-37-33-51(34-38-83)71(94)95/h17-19,23-24,29-32,43-48,51,53-56,60-64H,16,20-22,25-28,33-42H2,1-15H3,(H,75,90)(H,76,89)(H,77,91)(H,78,85)(H,79,92)(H,80,88)(H,94,95)(H3,73,74,96)/t46-,47-,48+,53+,54+,55-,56+,60+,61-,62-,63-,64+/m0/s1.

What are the key properties of 1-[5-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-[[[(2S,4R)-4-[[(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]-2-methyl-5-phenylpentanoyl]amino]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidine-4-carboxylic acid?

1-[5-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-[[[(2S,4R)-4-[[(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]-2-methyl-5-phenylpentanoyl]amino]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidine-4-carboxylic acid has a molecular weight of 1389.79 g/mol, XLogP of 5.14, 41 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-[[[(2S,4R)-4-[[(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]-2-methyl-5-phenylpentanoyl]amino]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118932069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).