(4R)-4-acetamido-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[2-[2-[(2S)-2-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-1-[[2-[[(2R)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]ethylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C60H97N17O25S — CID 131991114

About (4R)-4-acetamido-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[2-[2-[(2S)-2-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-1-[[2-[[(2R)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]ethylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4R)-4-acetamido-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[2-[2-[(2S)-2-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-1-[[2-[[(2R)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]ethylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 131991114) has the molecular formula C60H97N17O25S and a molecular weight of 1488.60 g/mol. Its IUPAC name is (4R)-4-acetamido-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[2-[2-[(2S)-2-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-1-[[2-[[(2R)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]ethylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-acetamido-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[2-[2-[(2S)-2-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-1-[[2-[[(2R)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]ethylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 131991114
• Molecular Formula: C60H97N17O25S
• Molecular Weight: 1488.60 g/mol
• Exact Mass: 1487.66
• IUPAC Name: (4R)-4-acetamido-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[2-[2-[(2S)-2-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-1-[[2-[[(2R)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]ethylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CSC)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)COCCNC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(C)=O
• InChI: InChI=1S/C60H97N17O25S/c1-30(2)25-39(53(95)67-27-43(80)71-40(29-103-6)58(100)68-31(3)50(92)66-26-42(79)70-33(51(93)63-5)9-7-21-65-60(61)62)76-59(101)41-10-8-23-77(41)44(81)28-102-24-22-64-52(94)34(11-16-45(82)83)72-55(97)36(13-18-47(86)87)74-57(99)38(15-20-49(90)91)75-56(98)37(14-19-48(88)89)73-54(96)35(69-32(4)78)12-17-46(84)85/h30-31,33-41H,7-29H2,1-6H3,(H,63,93)(H,64,94)(H,66,92)(H,67,95)(H,68,100)(H,69,78)(H,70,79)(H,71,80)(H,72,97)(H,73,96)(H,74,99)(H,75,98)(H,76,101)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H4,61,62,65)/t31-,33+,34+,35+,36+,37+,38+,39-,40-,41-/m0/s1
• InChIKey: BHOOIXPHIXDNOZ-KSZKADEXSA-N
• XLogP: -7.72
• TPSA: 658.74 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 22
• Rotatable Bonds: 51
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1488.60
LogP ≤ 5	-7.72
H-Bond Donors ≤ 5	20
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'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-acetamido-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[2-[2-[(2S)-2-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-1-[[2-[[(2R)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]ethylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4R)-4-acetamido-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[2-[2-[(2S)-2-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-1-[[2-[[(2R)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]ethylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 131991114) is (4R)-4-acetamido-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[2-[2-[(2S)-2-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-1-[[2-[[(2R)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]ethylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4R)-4-acetamido-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[2-[2-[(2S)-2-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-1-[[2-[[(2R)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]ethylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4R)-4-acetamido-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[2-[2-[(2S)-2-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-1-[[2-[[(2R)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]ethylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CSC)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)COCCNC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(C)=O.

What is the InChIKey of (4R)-4-acetamido-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[2-[2-[(2S)-2-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-1-[[2-[[(2R)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]ethylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is BHOOIXPHIXDNOZ-KSZKADEXSA-N. The full InChI is InChI=1S/C60H97N17O25S/c1-30(2)25-39(53(95)67-27-43(80)71-40(29-103-6)58(100)68-31(3)50(92)66-26-42(79)70-33(51(93)63-5)9-7-21-65-60(61)62)76-59(101)41-10-8-23-77(41)44(81)28-102-24-22-64-52(94)34(11-16-45(82)83)72-55(97)36(13-18-47(86)87)74-57(99)38(15-20-49(90)91)75-56(98)37(14-19-48(88)89)73-54(96)35(69-32(4)78)12-17-46(84)85/h30-31,33-41H,7-29H2,1-6H3,(H,63,93)(H,64,94)(H,66,92)(H,67,95)(H,68,100)(H,69,78)(H,70,79)(H,71,80)(H,72,97)(H,73,96)(H,74,99)(H,75,98)(H,76,101)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H4,61,62,65)/t31-,33+,34+,35+,36+,37+,38+,39-,40-,41-/m0/s1.

What are the key properties of (4R)-4-acetamido-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[2-[2-[(2S)-2-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-1-[[2-[[(2R)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]ethylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

(4R)-4-acetamido-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[2-[2-[(2S)-2-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-1-[[2-[[(2R)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]ethylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1488.60 g/mol, XLogP of -7.72, 51 rotatable bonds, 20 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-acetamido-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[2-[2-[(2S)-2-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-1-[[2-[[(2R)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]ethylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 131991114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).