(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide

C67H110N22O12 — CID 25108359

IUPAC(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](C)Cc1c(C)cc(C(N)=O)cc1C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C67H110N22O12/c1-8-38(4)54(63(100)86-48(23-16-28-79-67(75)76)64(101)89-29-17-24-51(89)62(99)83-45(56(70)93)20-12-13-25-68)88-59(96)47(22-15-27-78-66(73)74)84-58(95)46(21-14-26-77-65(71)72)85-60(97)49(30-37(2)3)87-61(98)50(34-42-18-10-9-11-19-42)82-53(91)36-80-52(90)35-81-57(94)41(7)33-44-39(5)31-43(55(69)92)32-40(44)6/h9-11,18-19,31-32,37-38,41,45-51,54H,8,12-17,20-30,33-36,68H2,1-7H3,(H2,69,92)(H2,70,93)(H,80,90)(H,81,94)(H,82,91)(H,83,99)(H,84,95)(H,85,97)(H,86,100)(H,87,98)(H,88,96)(H4,71,72,77)(H4,73,74,78)(H4,75,76,79)/t38-,41-,45-,46-,47-,48-,49-,50-,51-,54-/m0/s1
InChIKeyGZLXERUWCMBEOJ-XKPZCRAXSA-N
MW1415.76 g/mol
LogP-3.69
Rot. Bonds45

About (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 25108359) has the molecular formula C67H110N22O12 and a molecular weight of 1415.76 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
PubChem CID25108359
Molecular FormulaC67H110N22O12
Molecular Weight1415.76 g/mol
Exact Mass1414.87
IUPAC Name(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](C)Cc1c(C)cc(C(N)=O)cc1C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C67H110N22O12/c1-8-38(4)54(63(100)86-48(23-16-28-79-67(75)76)64(101)89-29-17-24-51(89)62(99)83-45(56(70)93)20-12-13-25-68)88-59(96)47(22-15-27-78-66(73)74)84-58(95)46(21-14-26-77-65(71)72)85-60(97)49(30-37(2)3)87-61(98)50(34-42-18-10-9-11-19-42)82-53(91)36-80-52(90)35-81-57(94)41(7)33-44-39(5)31-43(55(69)92)32-40(44)6/h9-11,18-19,31-32,37-38,41,45-51,54H,8,12-17,20-30,33-36,68H2,1-7H3,(H2,69,92)(H2,70,93)(H,80,90)(H,81,94)(H,82,91)(H,83,99)(H,84,95)(H,85,97)(H,86,100)(H,87,98)(H,88,96)(H4,71,72,77)(H4,73,74,78)(H4,75,76,79)/t38-,41-,45-,46-,47-,48-,49-,50-,51-,54-/m0/s1
InChIKeyGZLXERUWCMBEOJ-XKPZCRAXSA-N
XLogP-3.69
TPSA587.61 Ų
H-Bond Donors18
H-Bond Acceptors16
Rotatable Bonds45
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001415.76
LogP ≤ 5-3.69
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1016

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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide (CID 25108359) is (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide is CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](C)Cc1c(C)cc(C(N)=O)cc1C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is GZLXERUWCMBEOJ-XKPZCRAXSA-N. The full InChI is InChI=1S/C67H110N22O12/c1-8-38(4)54(63(100)86-48(23-16-28-79-67(75)76)64(101)89-29-17-24-51(89)62(99)83-45(56(70)93)20-12-13-25-68)88-59(96)47(22-15-27-78-66(73)74)84-58(95)46(21-14-26-77-65(71)72)85-60(97)49(30-37(2)3)87-61(98)50(34-42-18-10-9-11-19-42)82-53(91)36-80-52(90)35-81-57(94)41(7)33-44-39(5)31-43(55(69)92)32-40(44)6/h9-11,18-19,31-32,37-38,41,45-51,54H,8,12-17,20-30,33-36,68H2,1-7H3,(H2,69,92)(H2,70,93)(H,80,90)(H,81,94)(H,82,91)(H,83,99)(H,84,95)(H,85,97)(H,86,100)(H,87,98)(H,88,96)(H4,71,72,77)(H4,73,74,78)(H4,75,76,79)/t38-,41-,45-,46-,47-,48-,49-,50-,51-,54-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1415.76 g/mol, XLogP of -3.69, 45 rotatable bonds, 18 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 25108359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).