(2S)-2-[[(2R,3R)-3-[1-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]acetyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

C62H100N12O14 — CID 146203930

About (2S)-2-[[(2R,3R)-3-[1-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]acetyl]-methylamino]-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-[1-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]acetyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 146203930) has the molecular formula C62H100N12O14 and a molecular weight of 1237.55 g/mol. Its IUPAC name is (2S)-2-[[(2R,3R)-3-[1-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]acetyl]-methylamino]-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-[1-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]acetyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 146203930
• Molecular Formula: C62H100N12O14
• Molecular Weight: 1237.55 g/mol
• Exact Mass: 1236.75
• IUPAC Name: (2S)-2-[[(2R,3R)-3-[1-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]acetyl]-methylamino]-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([C@@H](CC(=O)N1CCCC1[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)N(C)C(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C)C(C)C
• InChI: InChI=1S/C62H100N12O14/c1-14-39(8)54(45(87-12)34-49(78)73-32-22-26-44(73)55(88-13)40(9)56(80)68-43(61(85)86)33-41-23-17-15-18-24-41)72(11)60(84)52(37(4)5)70-59(83)53(38(6)7)71(10)50(79)35-66-57(81)42(25-21-30-65-62(63)64)67-58(82)51(36(2)3)69-46(75)27-19-16-20-31-74-47(76)28-29-48(74)77/h15,17-18,23-24,28-29,36-40,42-45,51-55H,14,16,19-22,25-27,30-35H2,1-13H3,(H,66,81)(H,67,82)(H,68,80)(H,69,75)(H,70,83)(H,85,86)(H4,63,64,65)/t39-,40+,42?,43-,44?,45+,51?,52-,53-,54?,55+/m0/s1
• InChIKey: ZGWCHZXJNICNFJ-YMAJSURBSA-N
• XLogP: 1.62
• TPSA: 363.97 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 38
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1237.55
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,3R)-3-[1-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]acetyl]-methylamino]-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-[1-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]acetyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (CID 146203930) is (2S)-2-[[(2R,3R)-3-[1-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]acetyl]-methylamino]-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-[1-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]acetyl]-methylamino]-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-[1-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]acetyl]-methylamino]-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([C@@H](CC(=O)N1CCCC1[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)N(C)C(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C)C(C)C.

What is the InChIKey of (2S)-2-[[(2R,3R)-3-[1-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]acetyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is ZGWCHZXJNICNFJ-YMAJSURBSA-N. The full InChI is InChI=1S/C62H100N12O14/c1-14-39(8)54(45(87-12)34-49(78)73-32-22-26-44(73)55(88-13)40(9)56(80)68-43(61(85)86)33-41-23-17-15-18-24-41)72(11)60(84)52(37(4)5)70-59(83)53(38(6)7)71(10)50(79)35-66-57(81)42(25-21-30-65-62(63)64)67-58(82)51(36(2)3)69-46(75)27-19-16-20-31-74-47(76)28-29-48(74)77/h15,17-18,23-24,28-29,36-40,42-45,51-55H,14,16,19-22,25-27,30-35H2,1-13H3,(H,66,81)(H,67,82)(H,68,80)(H,69,75)(H,70,83)(H,85,86)(H4,63,64,65)/t39-,40+,42?,43-,44?,45+,51?,52-,53-,54?,55+/m0/s1.

What are the key properties of (2S)-2-[[(2R,3R)-3-[1-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]acetyl]-methylamino]-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-[1-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]acetyl]-methylamino]-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 1237.55 g/mol, XLogP of 1.62, 38 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R,3R)-3-[1-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]acetyl]-methylamino]-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 146203930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).