5-(carbamoylamino)-2-[[(2S)-2-[3-[3-(2,5-dioxopyrrol-1-yl)propylamino]propanoylamino]-3-methylbutanoyl]amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]pentanamide

C62H102N12O14 — CID 146203920

About 5-(carbamoylamino)-2-[[(2S)-2-[3-[3-(2,5-dioxopyrrol-1-yl)propylamino]propanoylamino]-3-methylbutanoyl]amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]pentanamide

5-(carbamoylamino)-2-[[(2S)-2-[3-[3-(2,5-dioxopyrrol-1-yl)propylamino]propanoylamino]-3-methylbutanoyl]amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]pentanamide (PubChem CID 146203920) has the molecular formula C62H102N12O14 and a molecular weight of 1239.57 g/mol. Its IUPAC name is 5-(carbamoylamino)-2-[[(2S)-2-[3-[3-(2,5-dioxopyrrol-1-yl)propylamino]propanoylamino]-3-methylbutanoyl]amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]pentanamide.

Molecular Properties

• Compound Name: 5-(carbamoylamino)-2-[[(2S)-2-[3-[3-(2,5-dioxopyrrol-1-yl)propylamino]propanoylamino]-3-methylbutanoyl]amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]pentanamide
• PubChem CID: 146203920
• Molecular Formula: C62H102N12O14
• Molecular Weight: 1239.57 g/mol
• Exact Mass: 1238.76
• IUPAC Name: 5-(carbamoylamino)-2-[[(2S)-2-[3-[3-(2,5-dioxopyrrol-1-yl)propylamino]propanoylamino]-3-methylbutanoyl]amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]pentanamide
• 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](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CNC(=O)C(CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCNCCCN1C(=O)C=CC1=O)C(C)C)C(C)C
• InChI: InChI=1S/C62H102N12O14/c1-15-39(8)54(45(87-13)34-49(78)73-32-20-25-44(73)56(88-14)40(9)57(81)67-41(10)55(80)42-22-17-16-18-23-42)72(12)61(85)52(37(4)5)70-60(84)53(38(6)7)71(11)50(79)35-66-58(82)43(24-19-30-65-62(63)86)68-59(83)51(36(2)3)69-46(75)28-31-64-29-21-33-74-47(76)26-27-48(74)77/h16-18,22-23,26-27,36-41,43-45,51-56,64,80H,15,19-21,24-25,28-35H2,1-14H3,(H,66,82)(H,67,81)(H,68,83)(H,69,75)(H,70,84)(H3,63,65,86)/t39-,40+,41+,43?,44-,45+,51-,52-,53-,54-,55+,56+/m0/s1
• InChIKey: NPVZKWKVFSWFJR-MPFJLDOMSA-N
• XLogP: 1.25
• TPSA: 349.65 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 38
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1239.57
LogP ≤ 5	1.25
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(carbamoylamino)-2-[[(2S)-2-[3-[3-(2,5-dioxopyrrol-1-yl)propylamino]propanoylamino]-3-methylbutanoyl]amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]pentanamide?

The IUPAC name of 5-(carbamoylamino)-2-[[(2S)-2-[3-[3-(2,5-dioxopyrrol-1-yl)propylamino]propanoylamino]-3-methylbutanoyl]amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]pentanamide (CID 146203920) is 5-(carbamoylamino)-2-[[(2S)-2-[3-[3-(2,5-dioxopyrrol-1-yl)propylamino]propanoylamino]-3-methylbutanoyl]amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]pentanamide.

What is the SMILES notation for 5-(carbamoylamino)-2-[[(2S)-2-[3-[3-(2,5-dioxopyrrol-1-yl)propylamino]propanoylamino]-3-methylbutanoyl]amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]pentanamide?

The canonical SMILES for 5-(carbamoylamino)-2-[[(2S)-2-[3-[3-(2,5-dioxopyrrol-1-yl)propylamino]propanoylamino]-3-methylbutanoyl]amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]pentanamide 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](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CNC(=O)C(CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCNCCCN1C(=O)C=CC1=O)C(C)C)C(C)C.

What is the InChIKey of 5-(carbamoylamino)-2-[[(2S)-2-[3-[3-(2,5-dioxopyrrol-1-yl)propylamino]propanoylamino]-3-methylbutanoyl]amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]pentanamide?

The InChIKey is NPVZKWKVFSWFJR-MPFJLDOMSA-N. The full InChI is InChI=1S/C62H102N12O14/c1-15-39(8)54(45(87-13)34-49(78)73-32-20-25-44(73)56(88-14)40(9)57(81)67-41(10)55(80)42-22-17-16-18-23-42)72(12)61(85)52(37(4)5)70-60(84)53(38(6)7)71(11)50(79)35-66-58(82)43(24-19-30-65-62(63)86)68-59(83)51(36(2)3)69-46(75)28-31-64-29-21-33-74-47(76)26-27-48(74)77/h16-18,22-23,26-27,36-41,43-45,51-56,64,80H,15,19-21,24-25,28-35H2,1-14H3,(H,66,82)(H,67,81)(H,68,83)(H,69,75)(H,70,84)(H3,63,65,86)/t39-,40+,41+,43?,44-,45+,51-,52-,53-,54-,55+,56+/m0/s1.

What are the key properties of 5-(carbamoylamino)-2-[[(2S)-2-[3-[3-(2,5-dioxopyrrol-1-yl)propylamino]propanoylamino]-3-methylbutanoyl]amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]pentanamide?

5-(carbamoylamino)-2-[[(2S)-2-[3-[3-(2,5-dioxopyrrol-1-yl)propylamino]propanoylamino]-3-methylbutanoyl]amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]pentanamide has a molecular weight of 1239.57 g/mol, XLogP of 1.25, 38 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(carbamoylamino)-2-[[(2S)-2-[3-[3-(2,5-dioxopyrrol-1-yl)propylamino]propanoylamino]-3-methylbutanoyl]amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]pentanamide is sourced from PubChem (CID 146203920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).