(2S)-1-[(2R)-5-amino-2-[[2-[[(2S,3S)-4-amino-2-[[(2S,3S)-4-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]-N-[1-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C55H103N23O12 — CID 121246484

About (2S)-1-[(2R)-5-amino-2-[[2-[[(2S,3S)-4-amino-2-[[(2S,3S)-4-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]-N-[1-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-5-amino-2-[[2-[[(2S,3S)-4-amino-2-[[(2S,3S)-4-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]-N-[1-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 121246484) has the molecular formula C55H103N23O12 and a molecular weight of 1278.58 g/mol. Its IUPAC name is (2S)-1-[(2R)-5-amino-2-[[2-[[(2S,3S)-4-amino-2-[[(2S,3S)-4-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]-N-[1-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2R)-5-amino-2-[[2-[[(2S,3S)-4-amino-2-[[(2S,3S)-4-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]-N-[1-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 121246484
• Molecular Formula: C55H103N23O12
• Molecular Weight: 1278.58 g/mol
• Exact Mass: 1277.82
• IUPAC Name: (2S)-1-[(2R)-5-amino-2-[[2-[[(2S,3S)-4-amino-2-[[(2S,3S)-4-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]-N-[1-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CNC(CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](CCCN)C(=O)N1CCC[C@H]1C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\CCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN)[C@@H](O)CN)[C@@H](O)CN
• InChI: InChI=1S/C55H103N23O12/c1-65-34(13-2-5-19-56)47(83)76-45(42(80)29-62)53(89)77-44(41(79)28-61)52(88)69-31-43(81)71-38(16-10-23-60)54(90)78-26-12-18-40(78)51(87)75-39(27-33-30-66-32-70-33)50(86)74-36(15-4-7-21-58)48(84)73-37(17-11-25-68-55(63)64)49(85)72-35(14-3-6-20-57)46(82)67-24-9-8-22-59/h17,30,32,34-36,38-42,44-45,65,79-80H,2-16,18-29,31,56-62H2,1H3,(H,66,70)(H,67,82)(H,69,88)(H,71,81)(H,72,85)(H,73,84)(H,74,86)(H,75,87)(H,76,83)(H,77,89)(H4,63,64,68)/b37-17-/t34?,35-,36-,38+,39?,40-,41-,42-,44-,45-/m0/s1
• InChIKey: IZPXESFGCXDJDF-MWLIMOIKSA-N
• XLogP: -9.16
• TPSA: 609.92 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 22
• Rotatable Bonds: 47
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1278.58
LogP ≤ 5	-9.16
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	22

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-5-amino-2-[[2-[[(2S,3S)-4-amino-2-[[(2S,3S)-4-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]-N-[1-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2R)-5-amino-2-[[2-[[(2S,3S)-4-amino-2-[[(2S,3S)-4-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]-N-[1-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 121246484) is (2S)-1-[(2R)-5-amino-2-[[2-[[(2S,3S)-4-amino-2-[[(2S,3S)-4-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]-N-[1-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2R)-5-amino-2-[[2-[[(2S,3S)-4-amino-2-[[(2S,3S)-4-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]-N-[1-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2R)-5-amino-2-[[2-[[(2S,3S)-4-amino-2-[[(2S,3S)-4-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]-N-[1-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is CNC(CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](CCCN)C(=O)N1CCC[C@H]1C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\CCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN)[C@@H](O)CN)[C@@H](O)CN.

What is the InChIKey of (2S)-1-[(2R)-5-amino-2-[[2-[[(2S,3S)-4-amino-2-[[(2S,3S)-4-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]-N-[1-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is IZPXESFGCXDJDF-MWLIMOIKSA-N. The full InChI is InChI=1S/C55H103N23O12/c1-65-34(13-2-5-19-56)47(83)76-45(42(80)29-62)53(89)77-44(41(79)28-61)52(88)69-31-43(81)71-38(16-10-23-60)54(90)78-26-12-18-40(78)51(87)75-39(27-33-30-66-32-70-33)50(86)74-36(15-4-7-21-58)48(84)73-37(17-11-25-68-55(63)64)49(85)72-35(14-3-6-20-57)46(82)67-24-9-8-22-59/h17,30,32,34-36,38-42,44-45,65,79-80H,2-16,18-29,31,56-62H2,1H3,(H,66,70)(H,67,82)(H,69,88)(H,71,81)(H,72,85)(H,73,84)(H,74,86)(H,75,87)(H,76,83)(H,77,89)(H4,63,64,68)/b37-17-/t34?,35-,36-,38+,39?,40-,41-,42-,44-,45-/m0/s1.

What are the key properties of (2S)-1-[(2R)-5-amino-2-[[2-[[(2S,3S)-4-amino-2-[[(2S,3S)-4-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]-N-[1-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2R)-5-amino-2-[[2-[[(2S,3S)-4-amino-2-[[(2S,3S)-4-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]-N-[1-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1278.58 g/mol, XLogP of -9.16, 47 rotatable bonds, 22 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2R)-5-amino-2-[[2-[[(2S,3S)-4-amino-2-[[(2S,3S)-4-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]-N-[1-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 121246484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).